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

C28H26F4N6O — CID 146455728

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cncnc2C(F)(F)F)c1
InChIInChI=1S/C28H26F4N6O/c1-16-9-19(5-6-23(16)29)24(18-3-4-18)36-26(39)21-11-17(14-38-8-7-37(2)27(38)33)10-20(12-21)22-13-34-15-35-25(22)28(30,31)32/h5-13,15,18,24,33H,3-4,14H2,1-2H3,(H,36,39)/b33-27+/t24-/m0/s1
InChIKeyULKYTQGCBVXHFR-ZIBPCXBESA-N
MW538.55 g/mol
LogP5.16
Rot. Bonds7

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide (PubChem CID 146455728) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide
PubChem CID146455728
Molecular FormulaC28H26F4N6O
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cncnc2C(F)(F)F)c1
InChIInChI=1S/C28H26F4N6O/c1-16-9-19(5-6-23(16)29)24(18-3-4-18)36-26(39)21-11-17(14-38-8-7-37(2)27(38)33)10-20(12-21)22-13-34-15-35-25(22)28(30,31)32/h5-13,15,18,24,33H,3-4,14H2,1-2H3,(H,36,39)/b33-27+/t24-/m0/s1
InChIKeyULKYTQGCBVXHFR-ZIBPCXBESA-N
XLogP5.16
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide (CID 146455728) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cncnc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
The InChIKey is ULKYTQGCBVXHFR-ZIBPCXBESA-N. The full InChI is InChI=1S/C28H26F4N6O/c1-16-9-19(5-6-23(16)29)24(18-3-4-18)36-26(39)21-11-17(14-38-8-7-37(2)27(38)33)10-20(12-21)22-13-34-15-35-25(22)28(30,31)32/h5-13,15,18,24,33H,3-4,14H2,1-2H3,(H,36,39)/b33-27+/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide has a molecular weight of 538.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 146455728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).