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

C30H36F4N6O2 — CID 164607979

IUPACN-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4ccccn4)CC3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H36F4N6O2/c1-18-16-40(17-19(2)38(18)3)26-14-24(31)21(20-7-10-39(11-8-20)27-6-4-5-9-35-27)12-25(26)37-29(42)22-15-36-28(41)13-23(22)30(32,33)34/h4-7,9,12,14,18-19,22-23H,8,10-11,13,15-17H2,1-3H3,(H,36,41)(H,37,42)/t18-,19+,22?,23?
InChIKeyUQCSPTGMACRURZ-MGAZVUHYSA-N
MW588.65 g/mol
LogP4.30
Rot. Bonds5

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

N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164607979) has the molecular formula C30H36F4N6O2 and a molecular weight of 588.65 g/mol. Its IUPAC name is N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164607979
Molecular FormulaC30H36F4N6O2
Molecular Weight588.65 g/mol
Exact Mass588.28
IUPAC NameN-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4ccccn4)CC3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H36F4N6O2/c1-18-16-40(17-19(2)38(18)3)26-14-24(31)21(20-7-10-39(11-8-20)27-6-4-5-9-35-27)12-25(26)37-29(42)22-15-36-28(41)13-23(22)30(32,33)34/h4-7,9,12,14,18-19,22-23H,8,10-11,13,15-17H2,1-3H3,(H,36,41)(H,37,42)/t18-,19+,22?,23?
InChIKeyUQCSPTGMACRURZ-MGAZVUHYSA-N
XLogP4.30
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.65
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164607979) is N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-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(C3=CCN(c4ccccn4)CC3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is UQCSPTGMACRURZ-MGAZVUHYSA-N. The full InChI is InChI=1S/C30H36F4N6O2/c1-18-16-40(17-19(2)38(18)3)26-14-24(31)21(20-7-10-39(11-8-20)27-6-4-5-9-35-27)12-25(26)37-29(42)22-15-36-28(41)13-23(22)30(32,33)34/h4-7,9,12,14,18-19,22-23H,8,10-11,13,15-17H2,1-3H3,(H,36,41)(H,37,42)/t18-,19+,22?,23?.
What are the key properties of N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 588.65 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(1-pyridin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164607979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).