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

C35H38F4N4O4 — CID 130476173

IUPAC[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)CN)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C35H38F4N4O4/c1-21-6-4-10-29(36)31(21)34(46)43-17-5-9-27(32(43)22-11-14-25(15-12-22)41-24-7-2-3-8-24)33(45)42-26-16-13-23(20-47-30(44)19-40)28(18-26)35(37,38)39/h4,6,10-16,18,24,27,32,41H,2-3,5,7-9,17,19-20,40H2,1H3,(H,42,45)/t27-,32?/m0/s1
InChIKeyBCRHXFCNGOVEDU-BSXJZHEVSA-N
MW654.71 g/mol
LogP6.74
Rot. Bonds9

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

[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate (PubChem CID 130476173) has the molecular formula C35H38F4N4O4 and a molecular weight of 654.71 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 2-aminoacetate.

Molecular Properties

Compound Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate
PubChem CID130476173
Molecular FormulaC35H38F4N4O4
Molecular Weight654.71 g/mol
Exact Mass654.28
IUPAC Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)CN)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C35H38F4N4O4/c1-21-6-4-10-29(36)31(21)34(46)43-17-5-9-27(32(43)22-11-14-25(15-12-22)41-24-7-2-3-8-24)33(45)42-26-16-13-23(20-47-30(44)19-40)28(18-26)35(37,38)39/h4,6,10-16,18,24,27,32,41H,2-3,5,7-9,17,19-20,40H2,1H3,(H,42,45)/t27-,32?/m0/s1
InChIKeyBCRHXFCNGOVEDU-BSXJZHEVSA-N
XLogP6.74
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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 2-aminoacetate?
The IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate (CID 130476173) is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate.
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 2-aminoacetate?
The canonical SMILES for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)CN)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 2-aminoacetate?
The InChIKey is BCRHXFCNGOVEDU-BSXJZHEVSA-N. The full InChI is InChI=1S/C35H38F4N4O4/c1-21-6-4-10-29(36)31(21)34(46)43-17-5-9-27(32(43)22-11-14-25(15-12-22)41-24-7-2-3-8-24)33(45)42-26-16-13-23(20-47-30(44)19-40)28(18-26)35(37,38)39/h4,6,10-16,18,24,27,32,41H,2-3,5,7-9,17,19-20,40H2,1H3,(H,42,45)/t27-,32?/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 2-aminoacetate?
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate has a molecular weight of 654.71 g/mol, XLogP of 6.74, 9 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 2-aminoacetate is sourced from PubChem (CID 130476173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).