3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide

C20H27ClF2N2O — CID 169215348

IUPAC3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide
SMILESO=C(N[C@H]1CC[C@H](NCC(F)C2CCCCC2)C1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H27ClF2N2O/c21-15-8-14(9-16(22)10-15)20(26)25-18-7-6-17(11-18)24-12-19(23)13-4-2-1-3-5-13/h8-10,13,17-19,24H,1-7,11-12H2,(H,25,26)/t17-,18-,19?/m0/s1
InChIKeyCOOBLYVAYPDYGO-ADUPEVMXSA-N
MW384.90 g/mol
LogP4.64
Rot. Bonds6

About 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide

3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide (PubChem CID 169215348) has the molecular formula C20H27ClF2N2O and a molecular weight of 384.90 g/mol. Its IUPAC name is 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide
PubChem CID169215348
Molecular FormulaC20H27ClF2N2O
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide
SMILESO=C(N[C@H]1CC[C@H](NCC(F)C2CCCCC2)C1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H27ClF2N2O/c21-15-8-14(9-16(22)10-15)20(26)25-18-7-6-17(11-18)24-12-19(23)13-4-2-1-3-5-13/h8-10,13,17-19,24H,1-7,11-12H2,(H,25,26)/t17-,18-,19?/m0/s1
InChIKeyCOOBLYVAYPDYGO-ADUPEVMXSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(1R,3R)-3-[[3-(difluoromethyl)phenyl]methylamino]cyclopentyl]-5-fluorobenzamide
CID 169215344
N-[(1R,3R)-3-aminocyclopentyl]-3-chloro-5-fluorobenzamide
CID 175943327
3-chloro-5-fluoro-N-[(1R,3R)-3-[[2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]cyclopentyl]benzamide
CID 169215317
3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide
CID 169215528
3-chloro-5-fluoro-N-[(1S,3S)-3-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methylamino]cyclopentyl]benzamide
CID 169215562
3-chloro-N-[3-(2,2-dimethylbutylamino)cyclobutyl]-5-fluorobenzamide
CID 169215470
3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide
CID 169215481
N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-fluorobenzamide
CID 71561313
3-chloro-N-[3-(2-cyclopentylethylamino)-1-methylcyclobutyl]-5-fluorobenzamide
CID 169215368
3-[(3,5-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044539
3-chloro-N-cyclopentyl-5-methylbenzamide
CID 80948177
2-chloro-2-(3-chloro-5-fluorophenyl)-N-cyclopentylacetamide
CID 114454640

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide?
The IUPAC name of 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide (CID 169215348) is 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide is O=C(N[C@H]1CC[C@H](NCC(F)C2CCCCC2)C1)c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide?
The InChIKey is COOBLYVAYPDYGO-ADUPEVMXSA-N. The full InChI is InChI=1S/C20H27ClF2N2O/c21-15-8-14(9-16(22)10-15)20(26)25-18-7-6-17(11-18)24-12-19(23)13-4-2-1-3-5-13/h8-10,13,17-19,24H,1-7,11-12H2,(H,25,26)/t17-,18-,19?/m0/s1.
What are the key properties of 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide?
3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide has a molecular weight of 384.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide is sourced from PubChem (CID 169215348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).