N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C27H25F3N4O3 — CID 10164498

IUPACN-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2ccc(N3CC[C@H](O)C3)cc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O3/c28-27(29,30)19-3-1-2-18(14-19)25(37)32-26-31-23-9-8-21(33-12-10-22(36)16-33)15-24(23)34(26)20-6-4-17(5-7-20)11-13-35/h1-9,14-15,22,35-36H,10-13,16H2,(H,31,32,37)/t22-/m0/s1
InChIKeyBDWZZAGCLRQWQG-QFIPXVFZSA-N
MW510.52 g/mol
LogP4.40
Rot. Bonds6

About N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 10164498) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID10164498
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2ccc(N3CC[C@H](O)C3)cc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O3/c28-27(29,30)19-3-1-2-18(14-19)25(37)32-26-31-23-9-8-21(33-12-10-22(36)16-33)15-24(23)34(26)20-6-4-17(5-7-20)11-13-35/h1-9,14-15,22,35-36H,10-13,16H2,(H,31,32,37)/t22-/m0/s1
InChIKeyBDWZZAGCLRQWQG-QFIPXVFZSA-N
XLogP4.40
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 10164498) is N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2ccc(N3CC[C@H](O)C3)cc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BDWZZAGCLRQWQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c28-27(29,30)19-3-1-2-18(14-19)25(37)32-26-31-23-9-8-21(33-12-10-22(36)16-33)15-24(23)34(26)20-6-4-17(5-7-20)11-13-35/h1-9,14-15,22,35-36H,10-13,16H2,(H,31,32,37)/t22-/m0/s1.
What are the key properties of N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10164498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).