N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C30H25F5N4O — CID 146455706

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\c(F)cccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C30H25F5N4O/c1-17-12-20(8-9-24(17)31)26(19-6-7-19)38-29(40)22-14-18(16-39-11-3-5-25(32)28(39)36)13-21(15-22)23-4-2-10-37-27(23)30(33,34)35/h2-5,8-15,19,26,36H,6-7,16H2,1H3,(H,38,40)/b36-28+/t26-/m0/s1
InChIKeySJVSMZLCKVMSHW-QFOSAPMWSA-N
MW552.55 g/mol
LogP6.56
Rot. Bonds7

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146455706) has the molecular formula C30H25F5N4O and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID146455706
Molecular FormulaC30H25F5N4O
Molecular Weight552.55 g/mol
Exact Mass552.19
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\c(F)cccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C30H25F5N4O/c1-17-12-20(8-9-24(17)31)26(19-6-7-19)38-29(40)22-14-18(16-39-11-3-5-25(32)28(39)36)13-21(15-22)23-4-2-10-37-27(23)30(33,34)35/h2-5,8-15,19,26,36H,6-7,16H2,1H3,(H,38,40)/b36-28+/t26-/m0/s1
InChIKeySJVSMZLCKVMSHW-QFOSAPMWSA-N
XLogP6.56
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146455706) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=c1\c(F)cccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is SJVSMZLCKVMSHW-QFOSAPMWSA-N. The full InChI is InChI=1S/C30H25F5N4O/c1-17-12-20(8-9-24(17)31)26(19-6-7-19)38-29(40)22-14-18(16-39-11-3-5-25(32)28(39)36)13-21(15-22)23-4-2-10-37-27(23)30(33,34)35/h2-5,8-15,19,26,36H,6-7,16H2,1H3,(H,38,40)/b36-28+/t26-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 552.55 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).