N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide

C21H25F6NOS — CID 162588547

IUPACN-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C21H25F6NOS/c1-30-17-11-13(20(22,23)24)10-15(21(25,26)27)18(17)19(29)28-16-9-5-8-14(16)12-6-3-2-4-7-12/h10-12,14,16H,2-9H2,1H3,(H,28,29)/t14-,16-/m0/s1
InChIKeyNBKLASLENYDTMB-HOCLYGCPSA-N
MW453.49 g/mol
LogP6.92
Rot. Bonds4

About N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide

N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide (PubChem CID 162588547) has the molecular formula C21H25F6NOS and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
PubChem CID162588547
Molecular FormulaC21H25F6NOS
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC NameN-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C21H25F6NOS/c1-30-17-11-13(20(22,23)24)10-15(21(25,26)27)18(17)19(29)28-16-9-5-8-14(16)12-6-3-2-4-7-12/h10-12,14,16H,2-9H2,1H3,(H,28,29)/t14-,16-/m0/s1
InChIKeyNBKLASLENYDTMB-HOCLYGCPSA-N
XLogP6.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 51000590
N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 162115292
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227
N-[(1R,2S)-2-(dimethylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 58062966
2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide
CID 66681522
2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide
CID 123616577
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 150286180
2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
CID 162072307
2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride
CID 160775976
N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide
CID 162560112
methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
CID 160548486

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide (CID 162588547) is N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1CCC[C@H]1C1CCCCC1.
What is the InChIKey of N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is NBKLASLENYDTMB-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H25F6NOS/c1-30-17-11-13(20(22,23)24)10-15(21(25,26)27)18(17)19(29)28-16-9-5-8-14(16)12-6-3-2-4-7-12/h10-12,14,16H,2-9H2,1H3,(H,28,29)/t14-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 453.49 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 162588547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).