N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C34H41F6N5O3 — CID 164608260

IUPACN-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cc(F)c(C(=O)N(C)C4CCCCC4)c(F)c3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C34H41F6N5O3/c1-18-16-45(17-19(2)43(18)3)29-14-25(35)22(12-28(29)42-32(47)23-15-41-30(46)13-24(23)34(38,39)40)20-10-26(36)31(27(37)11-20)33(48)44(4)21-8-6-5-7-9-21/h10-12,14,18-19,21,23-24H,5-9,13,15-17H2,1-4H3,(H,41,46)(H,42,47)/t18-,19+,23?,24?
InChIKeyHROAODVHKBITGB-LHHMWQFHSA-N
MW681.72 g/mol
LogP5.96
Rot. Bonds6

About N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608260) has the molecular formula C34H41F6N5O3 and a molecular weight of 681.72 g/mol. Its IUPAC name is N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608260
Molecular FormulaC34H41F6N5O3
Molecular Weight681.72 g/mol
Exact Mass681.31
IUPAC NameN-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cc(F)c(C(=O)N(C)C4CCCCC4)c(F)c3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C34H41F6N5O3/c1-18-16-45(17-19(2)43(18)3)29-14-25(35)22(12-28(29)42-32(47)23-15-41-30(46)13-24(23)34(38,39)40)20-10-26(36)31(27(37)11-20)33(48)44(4)21-8-6-5-7-9-21/h10-12,14,18-19,21,23-24H,5-9,13,15-17H2,1-4H3,(H,41,46)(H,42,47)/t18-,19+,23?,24?
InChIKeyHROAODVHKBITGB-LHHMWQFHSA-N
XLogP5.96
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608260) is N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cc(F)c(C(=O)N(C)C4CCCCC4)c(F)c3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is HROAODVHKBITGB-LHHMWQFHSA-N. The full InChI is InChI=1S/C34H41F6N5O3/c1-18-16-45(17-19(2)43(18)3)29-14-25(35)22(12-28(29)42-32(47)23-15-41-30(46)13-24(23)34(38,39)40)20-10-26(36)31(27(37)11-20)33(48)44(4)21-8-6-5-7-9-21/h10-12,14,18-19,21,23-24H,5-9,13,15-17H2,1-4H3,(H,41,46)(H,42,47)/t18-,19+,23?,24?.
What are the key properties of N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 681.72 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).