2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C29H35ClF4N4O4 — CID 129197309

IUPAC2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cc(F)cc([C@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H35ClF4N4O4/c1-36(2)26(39)23-4-5-24(35-25(23)30)37-10-6-18(7-11-37)14-19-8-12-38(13-9-19)27(40)28(41,29(32,33)34)20-15-21(31)17-22(16-20)42-3/h4-5,15-19,41H,6-14H2,1-3H3/t28-/m0/s1
InChIKeyZZOUZEYHOSMHQZ-NDEPHWFRSA-N
MW615.07 g/mol
LogP4.88
Rot. Bonds7

About 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129197309) has the molecular formula C29H35ClF4N4O4 and a molecular weight of 615.07 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID129197309
Molecular FormulaC29H35ClF4N4O4
Molecular Weight615.07 g/mol
Exact Mass614.23
IUPAC Name2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cc(F)cc([C@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H35ClF4N4O4/c1-36(2)26(39)23-4-5-24(35-25(23)30)37-10-6-18(7-11-37)14-19-8-12-38(13-9-19)27(40)28(41,29(32,33)34)20-15-21(31)17-22(16-20)42-3/h4-5,15-19,41H,6-14H2,1-3H3/t28-/m0/s1
InChIKeyZZOUZEYHOSMHQZ-NDEPHWFRSA-N
XLogP4.88
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.07
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129197309) is 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cc(F)cc([C@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZZOUZEYHOSMHQZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35ClF4N4O4/c1-36(2)26(39)23-4-5-24(35-25(23)30)37-10-6-18(7-11-37)14-19-8-12-38(13-9-19)27(40)28(41,29(32,33)34)20-15-21(31)17-22(16-20)42-3/h4-5,15-19,41H,6-14H2,1-3H3/t28-/m0/s1.
What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 615.07 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-[4-[[1-[(2S)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).