[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate

C38H44F4N4O4 — CID 130476163

IUPAC[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@H](N)C(C)C)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C38H44F4N4O4/c1-22(2)33(43)37(49)50-21-25-15-18-28(20-30(25)38(40,41)42)45-35(47)29-11-7-19-46(36(48)32-23(3)8-6-12-31(32)39)34(29)24-13-16-27(17-14-24)44-26-9-4-5-10-26/h6,8,12-18,20,22,26,29,33-34,44H,4-5,7,9-11,19,21,43H2,1-3H3,(H,45,47)/t29-,33+,34?/m0/s1
InChIKeyAXFOHIHRTXJQOG-GPFNXLCJSA-N
MW696.79 g/mol
LogP7.77
Rot. Bonds10

About [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate

[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate (PubChem CID 130476163) has the molecular formula C38H44F4N4O4 and a molecular weight of 696.79 g/mol. Its IUPAC name is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate
PubChem CID130476163
Molecular FormulaC38H44F4N4O4
Molecular Weight696.79 g/mol
Exact Mass696.33
IUPAC Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@H](N)C(C)C)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C38H44F4N4O4/c1-22(2)33(43)37(49)50-21-25-15-18-28(20-30(25)38(40,41)42)45-35(47)29-11-7-19-46(36(48)32-23(3)8-6-12-31(32)39)34(29)24-13-16-27(17-14-24)44-26-9-4-5-10-26/h6,8,12-18,20,22,26,29,33-34,44H,4-5,7,9-11,19,21,43H2,1-3H3,(H,45,47)/t29-,33+,34?/m0/s1
InChIKeyAXFOHIHRTXJQOG-GPFNXLCJSA-N
XLogP7.77
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099017
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099023
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-7-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099029
(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 155099036
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099058
2-(diethylamino)ethyl 4-({N-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alanyl}amino)benzoate
CID 3237368
ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate
CID 127033700
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(oxan-4-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099039
Ethyl 4-[1-(2-fluorobenzoyl)piperidine-3-amido]benzoate
CID 50803904
[4-[(2R)-2-[benzyl(methyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57390874
[4-[(2R)-2-[methyl(2-phenylethyl)carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57393403
[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57399333

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate (CID 130476163) is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@H](N)C(C)C)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is AXFOHIHRTXJQOG-GPFNXLCJSA-N. The full InChI is InChI=1S/C38H44F4N4O4/c1-22(2)33(43)37(49)50-21-25-15-18-28(20-30(25)38(40,41)42)45-35(47)29-11-7-19-46(36(48)32-23(3)8-6-12-31(32)39)34(29)24-13-16-27(17-14-24)44-26-9-4-5-10-26/h6,8,12-18,20,22,26,29,33-34,44H,4-5,7,9-11,19,21,43H2,1-3H3,(H,45,47)/t29-,33+,34?/m0/s1.
What are the key properties of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate?
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 696.79 g/mol, XLogP of 7.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 130476163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).