N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid

C85H102F9N9O11 — CID 157157614

IUPACN-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C1.CCN(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1.CCN[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C1.O=C(O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C30H36F3N3O4.C25H28F3N3O2.C20H32N2O2.C10H6F3NO3/c1-5-35(27(37)26-17-21-16-24(39-30(31,32)33)14-15-25(21)34-26)22-12-9-13-23(18-22)36(28(38)40-29(2,3)4)19-20-10-7-6-8-11-20;1-2-31(20-10-6-9-19(15-20)29-16-17-7-4-3-5-8-17)24(32)23-14-18-13-21(33-25(26,27)28)11-12-22(18)30-23;1-5-21-17-12-9-13-18(14-17)22(19(23)24-20(2,3)4)15-16-10-7-6-8-11-16;11-10(12,13)17-6-1-2-7-5(3-6)4-8(14-7)9(15)16/h6-8,10-11,14-17,22-23,34H,5,9,12-13,18-19H2,1-4H3;3-5,7-8,11-14,19-20,29-30H,2,6,9-10,15-16H2,1H3;6-8,10-11,17-18,21H,5,9,12-15H2,1-4H3;1-4,14H,(H,15,16)/t22-,23+;19-,20+;17-,18+;/m010./s1
InChIKeyALZPTTSNURPIFZ-AWQMTOMMSA-N
MW1596.78 g/mol
LogP20.02
Rot. Bonds21

About N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid

N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid (PubChem CID 157157614) has the molecular formula C85H102F9N9O11 and a molecular weight of 1596.78 g/mol. Its IUPAC name is N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound NameN-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
PubChem CID157157614
Molecular FormulaC85H102F9N9O11
Molecular Weight1596.78 g/mol
Exact Mass1595.76
IUPAC NameN-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C1.CCN(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1.CCN[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C1.O=C(O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C30H36F3N3O4.C25H28F3N3O2.C20H32N2O2.C10H6F3NO3/c1-5-35(27(37)26-17-21-16-24(39-30(31,32)33)14-15-25(21)34-26)22-12-9-13-23(18-22)36(28(38)40-29(2,3)4)19-20-10-7-6-8-11-20;1-2-31(20-10-6-9-19(15-20)29-16-17-7-4-3-5-8-17)24(32)23-14-18-13-21(33-25(26,27)28)11-12-22(18)30-23;1-5-21-17-12-9-13-18(14-17)22(19(23)24-20(2,3)4)15-16-10-7-6-8-11-16;11-10(12,13)17-6-1-2-7-5(3-6)4-8(14-7)9(15)16/h6-8,10-11,14-17,22-23,34H,5,9,12-13,18-19H2,1-4H3;3-5,7-8,11-14,19-20,29-30H,2,6,9-10,15-16H2,1H3;6-8,10-11,17-18,21H,5,9,12-15H2,1-4H3;1-4,14H,(H,15,16)/t22-,23+;19-,20+;17-,18+;/m010./s1
InChIKeyALZPTTSNURPIFZ-AWQMTOMMSA-N
XLogP20.02
TPSA236.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.78
LogP ≤ 520.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

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CID 46888154
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(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
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(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
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CID 122600579
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CID 122600618
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CID 122600657
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid?
The IUPAC name of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid (CID 157157614) is N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid is CCN(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C1.CCN(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1.CCN[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C1.O=C(O)c1cc2cc(OC(F)(F)F)ccc2[nH]1.
What is the InChIKey of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid?
The InChIKey is ALZPTTSNURPIFZ-AWQMTOMMSA-N. The full InChI is InChI=1S/C30H36F3N3O4.C25H28F3N3O2.C20H32N2O2.C10H6F3NO3/c1-5-35(27(37)26-17-21-16-24(39-30(31,32)33)14-15-25(21)34-26)22-12-9-13-23(18-22)36(28(38)40-29(2,3)4)19-20-10-7-6-8-11-20;1-2-31(20-10-6-9-19(15-20)29-16-17-7-4-3-5-8-17)24(32)23-14-18-13-21(33-25(26,27)28)11-12-22(18)30-23;1-5-21-17-12-9-13-18(14-17)22(19(23)24-20(2,3)4)15-16-10-7-6-8-11-16;11-10(12,13)17-6-1-2-7-5(3-6)4-8(14-7)9(15)16/h6-8,10-11,14-17,22-23,34H,5,9,12-13,18-19H2,1-4H3;3-5,7-8,11-14,19-20,29-30H,2,6,9-10,15-16H2,1H3;6-8,10-11,17-18,21H,5,9,12-15H2,1-4H3;1-4,14H,(H,15,16)/t22-,23+;19-,20+;17-,18+;/m010./s1.
What are the key properties of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid?
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid has a molecular weight of 1596.78 g/mol, XLogP of 20.02, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 157157614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).