(2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

C41H39ClF3N5O2 — CID 87380244

IUPAC(2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)nc1
InChIInChI=1S/C41H39ClF3N5O2/c1-48(28-33-15-21-38(42)47-27-33)24-25-49(2)40(52)37(26-31-8-4-3-5-9-31)50(29-32-11-17-34(18-12-32)36-10-6-7-23-46-36)39(51)22-16-30-13-19-35(20-14-30)41(43,44)45/h3-23,27,37H,24-26,28-29H2,1-2H3/b22-16+/t37-/m0/s1
InChIKeyLIRZWMCCVZVHDB-OCMPNSCFSA-N
MW726.24 g/mol
LogP8.06
Rot. Bonds14

About (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

(2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (PubChem CID 87380244) has the molecular formula C41H39ClF3N5O2 and a molecular weight of 726.24 g/mol. Its IUPAC name is (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
PubChem CID87380244
Molecular FormulaC41H39ClF3N5O2
Molecular Weight726.24 g/mol
Exact Mass725.27
IUPAC Name(2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)nc1
InChIInChI=1S/C41H39ClF3N5O2/c1-48(28-33-15-21-38(42)47-27-33)24-25-49(2)40(52)37(26-31-8-4-3-5-9-31)50(29-32-11-17-34(18-12-32)36-10-6-7-23-46-36)39(51)22-16-30-13-19-35(20-14-30)41(43,44)45/h3-23,27,37H,24-26,28-29H2,1-2H3/b22-16+/t37-/m0/s1
InChIKeyLIRZWMCCVZVHDB-OCMPNSCFSA-N
XLogP8.06
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.24
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (CID 87380244) is (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is CN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)nc1.
What is the InChIKey of (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The InChIKey is LIRZWMCCVZVHDB-OCMPNSCFSA-N. The full InChI is InChI=1S/C41H39ClF3N5O2/c1-48(28-33-15-21-38(42)47-27-33)24-25-49(2)40(52)37(26-31-8-4-3-5-9-31)50(29-32-11-17-34(18-12-32)36-10-6-7-23-46-36)39(51)22-16-30-13-19-35(20-14-30)41(43,44)45/h3-23,27,37H,24-26,28-29H2,1-2H3/b22-16+/t37-/m0/s1.
What are the key properties of (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
(2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide has a molecular weight of 726.24 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(6-chloro-3-pyridinyl)methyl-methylamino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 87380244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).