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

C28H34F4N6O3 — CID 164608240

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C
InChIInChI=1S/C28H34F4N6O3/c1-17-16-38(7-6-36(17)2)24-14-21(29)18(22-4-3-5-25(34-22)37-8-10-41-11-9-37)12-23(24)35-27(40)19-15-33-26(39)13-20(19)28(30,31)32/h3-5,12,14,17,19-20H,6-11,13,15-16H2,1-2H3,(H,33,39)(H,35,40)/t17-,19?,20?/m0/s1
InChIKeyUHGHETMQNYLARE-KKXNLOMOSA-N
MW578.61 g/mol
LogP3.12
Rot. Bonds5

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608240) has the molecular formula C28H34F4N6O3 and a molecular weight of 578.61 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608240
Molecular FormulaC28H34F4N6O3
Molecular Weight578.61 g/mol
Exact Mass578.26
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C
InChIInChI=1S/C28H34F4N6O3/c1-17-16-38(7-6-36(17)2)24-14-21(29)18(22-4-3-5-25(34-22)37-8-10-41-11-9-37)12-23(24)35-27(40)19-15-33-26(39)13-20(19)28(30,31)32/h3-5,12,14,17,19-20H,6-11,13,15-16H2,1-2H3,(H,33,39)(H,35,40)/t17-,19?,20?/m0/s1
InChIKeyUHGHETMQNYLARE-KKXNLOMOSA-N
XLogP3.12
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-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-morpholin-4-yl-2-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-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608240) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-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-morpholin-4-yl-2-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-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)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-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is UHGHETMQNYLARE-KKXNLOMOSA-N. The full InChI is InChI=1S/C28H34F4N6O3/c1-17-16-38(7-6-36(17)2)24-14-21(29)18(22-4-3-5-25(34-22)37-8-10-41-11-9-37)12-23(24)35-27(40)19-15-33-26(39)13-20(19)28(30,31)32/h3-5,12,14,17,19-20H,6-11,13,15-16H2,1-2H3,(H,33,39)(H,35,40)/t17-,19?,20?/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 578.61 g/mol, XLogP of 3.12, 5 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-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).