[(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid

C20H21FN4O2 — CID 67775635

IUPAC[(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid
SMILESN#Cc1ccc(N[C@@H]2CCCC[C@@H]2NC(=O)O)cc1Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2/c21-14-6-9-15(10-7-14)23-19-11-16(8-5-13(19)12-22)24-17-3-1-2-4-18(17)25-20(26)27/h5-11,17-18,23-25H,1-4H2,(H,26,27)/t17-,18+/m1/s1
InChIKeyPVEBBDZSWLWBDE-MSOLQXFVSA-N
MW368.41 g/mol
LogP4.43
Rot. Bonds5

About [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid

[(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid (PubChem CID 67775635) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid
PubChem CID67775635
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name[(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid
SMILESN#Cc1ccc(N[C@@H]2CCCC[C@@H]2NC(=O)O)cc1Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2/c21-14-6-9-15(10-7-14)23-19-11-16(8-5-13(19)12-22)24-17-3-1-2-4-18(17)25-20(26)27/h5-11,17-18,23-25H,1-4H2,(H,26,27)/t17-,18+/m1/s1
InChIKeyPVEBBDZSWLWBDE-MSOLQXFVSA-N
XLogP4.43
TPSA97.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid
CID 67772820
[2-[4-cyano-3-[(3-phenyl-1,2-oxazol-5-yl)amino]anilino]cyclohexyl]carbamic acid
CID 67773613
[(1S,2R)-2-[[5-[(4-chloro-6-methyl-2-pyridinyl)amino]-6-cyano-3-pyridinyl]amino]cyclohexyl]carbamic acid
CID 90354468
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(6-methyl-2-pyridinyl)amino]benzamide;2-bromo-4-fluorobenzonitrile;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(6-methyl-2-pyridinyl)amino]anilino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[4-cyano-3-[(6-methyl-2-pyridinyl)amino]anilino]cyclohexyl]carbamate;4-fluoro-2-[(6-methyl-2-pyridinyl)amino]benzonitrile;6-methylpyridin-2-amine
CID 159577217
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762
4-fluoro-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 135372419
2-[4-(aminomethyl)anilino]-4-fluorobenzonitrile
CID 66616777
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile
CID 129386263
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111926835
4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 93453587

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid (CID 67775635) is [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid is N#Cc1ccc(N[C@@H]2CCCC[C@@H]2NC(=O)O)cc1Nc1ccc(F)cc1.
What is the InChIKey of [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid?
The InChIKey is PVEBBDZSWLWBDE-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-14-6-9-15(10-7-14)23-19-11-16(8-5-13(19)12-22)24-17-3-1-2-4-18(17)25-20(26)27/h5-11,17-18,23-25H,1-4H2,(H,26,27)/t17-,18+/m1/s1.
What are the key properties of [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid?
[(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid has a molecular weight of 368.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67775635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).