N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C29H35F4N5O4 — CID 164608056

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C
InChIInChI=1S/C29H35F4N5O4/c1-17-16-38(8-7-37(17)2)25-13-23(30)20(18-3-4-27(35-14-18)42-19-5-9-41-10-6-19)11-24(25)36-28(40)21-15-34-26(39)12-22(21)29(31,32)33/h3-4,11,13-14,17,19,21-22H,5-10,12,15-16H2,1-2H3,(H,34,39)(H,36,40)/t17-,21?,22?/m0/s1
InChIKeyBSUMOURXUSGNSP-YTXWROIDSA-N
MW593.62 g/mol
LogP3.84
Rot. Bonds6

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608056) has the molecular formula C29H35F4N5O4 and a molecular weight of 593.62 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608056
Molecular FormulaC29H35F4N5O4
Molecular Weight593.62 g/mol
Exact Mass593.26
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C
InChIInChI=1S/C29H35F4N5O4/c1-17-16-38(8-7-37(17)2)25-13-23(30)20(18-3-4-27(35-14-18)42-19-5-9-41-10-6-19)11-24(25)36-28(40)21-15-34-26(39)12-22(21)29(31,32)33/h3-4,11,13-14,17,19,21-22H,5-10,12,15-16H2,1-2H3,(H,34,39)(H,36,40)/t17-,21?,22?/m0/s1
InChIKeyBSUMOURXUSGNSP-YTXWROIDSA-N
XLogP3.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608056) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is BSUMOURXUSGNSP-YTXWROIDSA-N. The full InChI is InChI=1S/C29H35F4N5O4/c1-17-16-38(8-7-37(17)2)25-13-23(30)20(18-3-4-27(35-14-18)42-19-5-9-41-10-6-19)11-24(25)36-28(40)21-15-34-26(39)12-22(21)29(31,32)33/h3-4,11,13-14,17,19,21-22H,5-10,12,15-16H2,1-2H3,(H,34,39)(H,36,40)/t17-,21?,22?/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 593.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).