2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide

C27H26ClF3N4O — CID 69163111

IUPAC2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESC=CC[C@]1([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2cccc(-c3cncnc3)c2)CCCCN1
InChIInChI=1S/C27H26ClF3N4O/c1-2-11-26(12-3-4-13-34-26)24(19-8-5-7-18(14-19)20-15-32-17-33-16-20)35-25(36)21-9-6-10-22(23(21)28)27(29,30)31/h2,5-10,14-17,24,34H,1,3-4,11-13H2,(H,35,36)/t24-,26+/m0/s1
InChIKeyNMOLFKONKZQJPK-AZGAKELHSA-N
MW514.98 g/mol
LogP6.38
Rot. Bonds7

About 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 69163111) has the molecular formula C27H26ClF3N4O and a molecular weight of 514.98 g/mol. Its IUPAC name is 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID69163111
Molecular FormulaC27H26ClF3N4O
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC Name2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESC=CC[C@]1([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2cccc(-c3cncnc3)c2)CCCCN1
InChIInChI=1S/C27H26ClF3N4O/c1-2-11-26(12-3-4-13-34-26)24(19-8-5-7-18(14-19)20-15-32-17-33-16-20)35-25(36)21-9-6-10-22(23(21)28)27(29,30)31/h2,5-10,14-17,24,34H,1,3-4,11-13H2,(H,35,36)/t24-,26+/m0/s1
InChIKeyNMOLFKONKZQJPK-AZGAKELHSA-N
XLogP6.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide (CID 69163111) is 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide is C=CC[C@]1([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2cccc(-c3cncnc3)c2)CCCCN1.
What is the InChIKey of 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NMOLFKONKZQJPK-AZGAKELHSA-N. The full InChI is InChI=1S/C27H26ClF3N4O/c1-2-11-26(12-3-4-13-34-26)24(19-8-5-7-18(14-19)20-15-32-17-33-16-20)35-25(36)21-9-6-10-22(23(21)28)27(29,30)31/h2,5-10,14-17,24,34H,1,3-4,11-13H2,(H,35,36)/t24-,26+/m0/s1.
What are the key properties of 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 514.98 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69163111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).