tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate

C32H39F6N3O5 — CID 158022354

IUPACtert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate
SMILESCNC(=O)C1(NC(=O)NCC(=O)OC(C)(C)C)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C32H39F6N3O5/c1-20(21-15-23(31(33,34)35)17-24(16-21)32(36,37)38)45-19-29(22-9-7-6-8-10-22)11-13-30(14-12-29,26(43)39-5)41-27(44)40-18-25(42)46-28(2,3)4/h6-10,15-17,20H,11-14,18-19H2,1-5H3,(H,39,43)(H2,40,41,44)/t20-,29?,30?/m1/s1
InChIKeyBLJSSJNSUJBGSQ-FFOPBDDTSA-N
MW659.67 g/mol
LogP6.44
Rot. Bonds9

About tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate

tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate (PubChem CID 158022354) has the molecular formula C32H39F6N3O5 and a molecular weight of 659.67 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate
PubChem CID158022354
Molecular FormulaC32H39F6N3O5
Molecular Weight659.67 g/mol
Exact Mass659.28
IUPAC Nametert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate
SMILESCNC(=O)C1(NC(=O)NCC(=O)OC(C)(C)C)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C32H39F6N3O5/c1-20(21-15-23(31(33,34)35)17-24(16-21)32(36,37)38)45-19-29(22-9-7-6-8-10-22)11-13-30(14-12-29,26(43)39-5)41-27(44)40-18-25(42)46-28(2,3)4/h6-10,15-17,20H,11-14,18-19H2,1-5H3,(H,39,43)(H2,40,41,44)/t20-,29?,30?/m1/s1
InChIKeyBLJSSJNSUJBGSQ-FFOPBDDTSA-N
XLogP6.44
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
methyl 1-[(2-aminoacetyl)amino]-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylate
CID 58238861
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
(3R,6S)-3-acetamido-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88969422
1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride
CID 162150237
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-phenylcyclobutane-1-carboxamide;1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxylic acid;3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclobutane-1-carboxylic acid;2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158252486
N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
CID 59997404
8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 58633759
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate (CID 158022354) is tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate is CNC(=O)C1(NC(=O)NCC(=O)OC(C)(C)C)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate?
The InChIKey is BLJSSJNSUJBGSQ-FFOPBDDTSA-N. The full InChI is InChI=1S/C32H39F6N3O5/c1-20(21-15-23(31(33,34)35)17-24(16-21)32(36,37)38)45-19-29(22-9-7-6-8-10-22)11-13-30(14-12-29,26(43)39-5)41-27(44)40-18-25(42)46-28(2,3)4/h6-10,15-17,20H,11-14,18-19H2,1-5H3,(H,39,43)(H2,40,41,44)/t20-,29?,30?/m1/s1.
What are the key properties of tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate?
tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate has a molecular weight of 659.67 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate is sourced from PubChem (CID 158022354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).