N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide

C30H28F5N3O — CID 146455900

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
SMILES[H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C30H28F5N3O/c1-17-11-20(6-9-26(17)32)28(19-4-5-19)37-29(39)22-13-18(16-38-10-2-3-27(38)36)12-21(14-22)24-8-7-23(31)15-25(24)30(33,34)35/h6-9,11-15,19,28,36H,2-5,10,16H2,1H3,(H,37,39)/b36-27+/t28-/m0/s1
InChIKeyNZCKPPNHSKBSRH-YHNAUESYSA-N
MW541.56 g/mol
LogP7.41
Rot. Bonds7

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide (PubChem CID 146455900) has the molecular formula C30H28F5N3O and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
PubChem CID146455900
Molecular FormulaC30H28F5N3O
Molecular Weight541.56 g/mol
Exact Mass541.22
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
SMILES[H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C30H28F5N3O/c1-17-11-20(6-9-26(17)32)28(19-4-5-19)37-29(39)22-13-18(16-38-10-2-3-27(38)36)12-21(14-22)24-8-7-23(31)15-25(24)30(33,34)35/h6-9,11-15,19,28,36H,2-5,10,16H2,1H3,(H,37,39)/b36-27+/t28-/m0/s1
InChIKeyNZCKPPNHSKBSRH-YHNAUESYSA-N
XLogP7.41
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide (CID 146455900) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide is [H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is NZCKPPNHSKBSRH-YHNAUESYSA-N. The full InChI is InChI=1S/C30H28F5N3O/c1-17-11-20(6-9-26(17)32)28(19-4-5-19)37-29(39)22-13-18(16-38-10-2-3-27(38)36)12-21(14-22)24-8-7-23(31)15-25(24)30(33,34)35/h6-9,11-15,19,28,36H,2-5,10,16H2,1H3,(H,37,39)/b36-27+/t28-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 541.56 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 146455900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).