[(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate

C35H40F3N3O2 — CID 166724615

IUPAC[(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1cccc(C(F)(F)F)c1)C1CCC(CCCC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C35H40F3N3O2/c1-24(42)43-33-10-4-9-32(33)34(23-40,29-7-3-8-30(19-29)35(36,37)38)28-15-11-25(12-16-28)5-2-6-27-21-41(22-27)31-17-13-26(20-39)14-18-31/h3,7-8,13-14,17-19,25,27-28,32-33H,2,4-6,9-12,15-16,21-22H2,1H3/t25?,28?,32-,33-,34?/m0/s1
InChIKeyHYMDPBXJPWRFMJ-CAGJGBIGSA-N
MW591.72 g/mol
LogP8.18
Rot. Bonds9

About [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate

[(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate (PubChem CID 166724615) has the molecular formula C35H40F3N3O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate
PubChem CID166724615
Molecular FormulaC35H40F3N3O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name[(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1cccc(C(F)(F)F)c1)C1CCC(CCCC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C35H40F3N3O2/c1-24(42)43-33-10-4-9-32(33)34(23-40,29-7-3-8-30(19-29)35(36,37)38)28-15-11-25(12-16-28)5-2-6-27-21-41(22-27)31-17-13-26(20-39)14-18-31/h3,7-8,13-14,17-19,25,27-28,32-33H,2,4-6,9-12,15-16,21-22H2,1H3/t25?,28?,32-,33-,34?/m0/s1
InChIKeyHYMDPBXJPWRFMJ-CAGJGBIGSA-N
XLogP8.18
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
methyl N-[2-[cyano-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 145397343
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
CID 166724101
[(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate
CID 153315464
[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 175146430
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470
4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715768
4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716002
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 142446703
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
CID 166724502
2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
CID 145397381

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate?
The IUPAC name of [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate (CID 166724615) is [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate?
The canonical SMILES for [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate is CC(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1cccc(C(F)(F)F)c1)C1CCC(CCCC2CN(c3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate?
The InChIKey is HYMDPBXJPWRFMJ-CAGJGBIGSA-N. The full InChI is InChI=1S/C35H40F3N3O2/c1-24(42)43-33-10-4-9-32(33)34(23-40,29-7-3-8-30(19-29)35(36,37)38)28-15-11-25(12-16-28)5-2-6-27-21-41(22-27)31-17-13-26(20-39)14-18-31/h3,7-8,13-14,17-19,25,27-28,32-33H,2,4-6,9-12,15-16,21-22H2,1H3/t25?,28?,32-,33-,34?/m0/s1.
What are the key properties of [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate?
[(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate has a molecular weight of 591.72 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate is sourced from PubChem (CID 166724615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).