(2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C27H27F3N2O2 — CID 118503380

IUPAC(2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCc1ccccc1COc1ccc([C@@H](C)NC(=O)C2C[C@]2(C)c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H27F3N2O2/c1-17-6-4-5-7-19(17)16-34-22-12-13-24(31-15-22)18(2)32-25(33)23-14-26(23,3)20-8-10-21(11-9-20)27(28,29)30/h4-13,15,18,23H,14,16H2,1-3H3,(H,32,33)/t18-,23?,26-/m1/s1
InChIKeyCIFUXDLOOVNMSP-OTQYABPSSA-N
MW468.52 g/mol
LogP6.14
Rot. Bonds7

About (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

(2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 118503380) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID118503380
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCc1ccccc1COc1ccc([C@@H](C)NC(=O)C2C[C@]2(C)c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H27F3N2O2/c1-17-6-4-5-7-19(17)16-34-22-12-13-24(31-15-22)18(2)32-25(33)23-14-26(23,3)20-8-10-21(11-9-20)27(28,29)30/h4-13,15,18,23H,14,16H2,1-3H3,(H,32,33)/t18-,23?,26-/m1/s1
InChIKeyCIFUXDLOOVNMSP-OTQYABPSSA-N
XLogP6.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 118503380) is (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Cc1ccccc1COc1ccc([C@@H](C)NC(=O)C2C[C@]2(C)c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is CIFUXDLOOVNMSP-OTQYABPSSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-17-6-4-5-7-19(17)16-34-22-12-13-24(31-15-22)18(2)32-25(33)23-14-26(23,3)20-8-10-21(11-9-20)27(28,29)30/h4-13,15,18,23H,14,16H2,1-3H3,(H,32,33)/t18-,23?,26-/m1/s1.
What are the key properties of (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
(2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(1R)-1-[5-[(2-methylphenyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118503380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).