N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C30H38F4N6O2 — CID 164608141

IUPACN-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCNCC4)cc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H38F4N6O2/c1-18-16-40(17-19(2)38(18)3)27-14-25(31)22(20-4-6-21(7-5-20)39-10-8-35-9-11-39)12-26(27)37-29(42)23-15-36-28(41)13-24(23)30(32,33)34/h4-7,12,14,18-19,23-24,35H,8-11,13,15-17H2,1-3H3,(H,36,41)(H,37,42)/t18-,19+,23?,24?
InChIKeyWSQYRVUYBIJIFI-LHHMWQFHSA-N
MW590.67 g/mol
LogP3.68
Rot. Bonds5

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

N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608141) has the molecular formula C30H38F4N6O2 and a molecular weight of 590.67 g/mol. Its IUPAC name is N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608141
Molecular FormulaC30H38F4N6O2
Molecular Weight590.67 g/mol
Exact Mass590.30
IUPAC NameN-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCNCC4)cc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H38F4N6O2/c1-18-16-40(17-19(2)38(18)3)27-14-25(31)22(20-4-6-21(7-5-20)39-10-8-35-9-11-39)12-26(27)37-29(42)23-15-36-28(41)13-24(23)30(32,33)34/h4-7,12,14,18-19,23-24,35H,8-11,13,15-17H2,1-3H3,(H,36,41)(H,37,42)/t18-,19+,23?,24?
InChIKeyWSQYRVUYBIJIFI-LHHMWQFHSA-N
XLogP3.68
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-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-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608141) is N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCNCC4)cc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is WSQYRVUYBIJIFI-LHHMWQFHSA-N. The full InChI is InChI=1S/C30H38F4N6O2/c1-18-16-40(17-19(2)38(18)3)27-14-25(31)22(20-4-6-21(7-5-20)39-10-8-35-9-11-39)12-26(27)37-29(42)23-15-36-28(41)13-24(23)30(32,33)34/h4-7,12,14,18-19,23-24,35H,8-11,13,15-17H2,1-3H3,(H,36,41)(H,37,42)/t18-,19+,23?,24?.
What are the key properties of N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(4-piperazin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).