1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide

C28H31F4N5O2 — CID 156502392

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCNC[C@H](C)NC(=O)C1(c2ccc(-c3cccnc3OC)nc2)CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C28H31F4N5O2/c1-18(16-33-2)36-26(38)27(20-6-8-23(35-17-20)21-5-4-12-34-25(21)39-3)10-13-37(14-11-27)24-9-7-19(15-22(24)29)28(30,31)32/h4-9,12,15,17-18,33H,10-11,13-14,16H2,1-3H3,(H,36,38)/t18-/m0/s1
InChIKeyBVMDPYAKHWIUHY-SFHVURJKSA-N
MW545.58 g/mol
LogP4.57
Rot. Bonds8

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide

1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide (PubChem CID 156502392) has the molecular formula C28H31F4N5O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide
PubChem CID156502392
Molecular FormulaC28H31F4N5O2
Molecular Weight545.58 g/mol
Exact Mass545.24
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCNC[C@H](C)NC(=O)C1(c2ccc(-c3cccnc3OC)nc2)CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C28H31F4N5O2/c1-18(16-33-2)36-26(38)27(20-6-8-23(35-17-20)21-5-4-12-34-25(21)39-3)10-13-37(14-11-27)24-9-7-19(15-22(24)29)28(30,31)32/h4-9,12,15,17-18,33H,10-11,13-14,16H2,1-3H3,(H,36,38)/t18-/m0/s1
InChIKeyBVMDPYAKHWIUHY-SFHVURJKSA-N
XLogP4.57
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide (CID 156502392) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide is CNC[C@H](C)NC(=O)C1(c2ccc(-c3cccnc3OC)nc2)CCN(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide?
The InChIKey is BVMDPYAKHWIUHY-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31F4N5O2/c1-18(16-33-2)36-26(38)27(20-6-8-23(35-17-20)21-5-4-12-34-25(21)39-3)10-13-37(14-11-27)24-9-7-19(15-22(24)29)28(30,31)32/h4-9,12,15,17-18,33H,10-11,13-14,16H2,1-3H3,(H,36,38)/t18-/m0/s1.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide has a molecular weight of 545.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 156502392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).