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

C29H37F4N7O2 — CID 164608140

IUPACN-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-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)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H37F4N7O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(30)20(19-4-5-26(35-13-19)39-8-6-34-7-9-39)10-24(25)37-28(42)21-14-36-27(41)11-22(21)29(31,32)33/h4-5,10,12-13,17-18,21-22,34H,6-9,11,14-16H2,1-3H3,(H,36,41)(H,37,42)/t17-,18+,21?,22?
InChIKeyOWRWJYHBZMUTMD-OTXOEQGISA-N
MW591.65 g/mol
LogP3.08
Rot. Bonds5

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

N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608140) has the molecular formula C29H37F4N7O2 and a molecular weight of 591.65 g/mol. Its IUPAC name is N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608140
Molecular FormulaC29H37F4N7O2
Molecular Weight591.65 g/mol
Exact Mass591.29
IUPAC NameN-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-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)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H37F4N7O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(30)20(19-4-5-26(35-13-19)39-8-6-34-7-9-39)10-24(25)37-28(42)21-14-36-27(41)11-22(21)29(31,32)33/h4-5,10,12-13,17-18,21-22,34H,6-9,11,14-16H2,1-3H3,(H,36,41)(H,37,42)/t17-,18+,21?,22?
InChIKeyOWRWJYHBZMUTMD-OTXOEQGISA-N
XLogP3.08
TPSA92.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.65
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-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-(6-piperazin-1-yl-3-pyridinyl)-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-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608140) is N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-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-(6-piperazin-1-yl-3-pyridinyl)-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-(6-piperazin-1-yl-3-pyridinyl)-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)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is OWRWJYHBZMUTMD-OTXOEQGISA-N. The full InChI is InChI=1S/C29H37F4N7O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(30)20(19-4-5-26(35-13-19)39-8-6-34-7-9-39)10-24(25)37-28(42)21-14-36-27(41)11-22(21)29(31,32)33/h4-5,10,12-13,17-18,21-22,34H,6-9,11,14-16H2,1-3H3,(H,36,41)(H,37,42)/t17-,18+,21?,22?.
What are the key properties of N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 591.65 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).