4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C23H36F4N4O3 — CID 167348496

IUPAC4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](N4CCN(C(=O)CO)[C@H](C(F)(F)F)C4)C3)NC12
InChIInChI=1S/C23H36F4N4O3/c1-13-5-6-17(24)16-10-18(29-21(13)16)22(34)28-14-3-2-4-15(9-14)30-7-8-31(20(33)12-32)19(11-30)23(25,26)27/h13-19,21,29,32H,2-12H2,1H3,(H,28,34)/t13?,14-,15+,16?,17?,18?,19+,21?/m1/s1
InChIKeyGFXZDORMFRSCBN-KLJFFMLCSA-N
MW492.56 g/mol
LogP1.60
Rot. Bonds4

About 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348496) has the molecular formula C23H36F4N4O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348496
Molecular FormulaC23H36F4N4O3
Molecular Weight492.56 g/mol
Exact Mass492.27
IUPAC Name4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](N4CCN(C(=O)CO)[C@H](C(F)(F)F)C4)C3)NC12
InChIInChI=1S/C23H36F4N4O3/c1-13-5-6-17(24)16-10-18(29-21(13)16)22(34)28-14-3-2-4-15(9-14)30-7-8-31(20(33)12-32)19(11-30)23(25,26)27/h13-19,21,29,32H,2-12H2,1H3,(H,28,34)/t13?,14-,15+,16?,17?,18?,19+,21?/m1/s1
InChIKeyGFXZDORMFRSCBN-KLJFFMLCSA-N
XLogP1.60
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(1R,3R)-3-[(3R)-4-acetyl-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348453
N-[3-[4-acetyl-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380431
N-[(1R,3R)-3-(4-acetyl-3-methylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348529
4-fluoro-N-[3-[4-(2-fluoroacetyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380577
4-fluoro-N-[(1R,3S)-3-[3-[(2-hydroxyacetyl)-methylamino]pyrrolidin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348697
N-[(1R,3R)-3-(3-acetamidopyrrolidin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380446
4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380472
N-[(1R,3R)-3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348670
N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 148779632
4-fluoro-N-[3-(4-methoxypiperidin-1-yl)cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 146955310
N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348744
4-fluoro-7-methyl-N-[(1R,3S)-3-[(3S)-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147192092

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348496) is 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](N4CCN(C(=O)CO)[C@H](C(F)(F)F)C4)C3)NC12.
What is the InChIKey of 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is GFXZDORMFRSCBN-KLJFFMLCSA-N. The full InChI is InChI=1S/C23H36F4N4O3/c1-13-5-6-17(24)16-10-18(29-21(13)16)22(34)28-14-3-2-4-15(9-14)30-7-8-31(20(33)12-32)19(11-30)23(25,26)27/h13-19,21,29,32H,2-12H2,1H3,(H,28,34)/t13?,14-,15+,16?,17?,18?,19+,21?/m1/s1.
What are the key properties of 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).