N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide

C33H35F3N2O2 — CID 139248060

IUPACN,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
SMILESCCCCN(CCCC)C(=O)c1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35F3N2O2/c1-3-5-22-37(23-6-4-2)31(39)27-19-13-20-28(33(34,35)36)30(27)38-24-14-21-29(38)32(40,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-21,24,40H,3-6,22-23H2,1-2H3
InChIKeyMFHPMPLARWMBAR-UHFFFAOYSA-N
MW548.65 g/mol
LogP7.82
Rot. Bonds11

About N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide

N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide (PubChem CID 139248060) has the molecular formula C33H35F3N2O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
PubChem CID139248060
Molecular FormulaC33H35F3N2O2
Molecular Weight548.65 g/mol
Exact Mass548.27
IUPAC NameN,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
SMILESCCCCN(CCCC)C(=O)c1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35F3N2O2/c1-3-5-22-37(23-6-4-2)31(39)27-19-13-20-28(33(34,35)36)30(27)38-24-14-21-29(38)32(40,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-21,24,40H,3-6,22-23H2,1-2H3
InChIKeyMFHPMPLARWMBAR-UHFFFAOYSA-N
XLogP7.82
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
4-fluoro-3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288012
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 122178104
2-fluoro-5-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288316
3-[(1-Acetylindole-3-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoic acid
CID 141736379
US10239838, Example 54
CID 121413994
US10239838, Example 14
CID 121413921
US10239838, Example 51
CID 121414006
US10239838, Example 28
CID 121414047
{(2S)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}-1-pyrrolidinyl}[4-(1-pyrrolidinyl)-3-pyridinyl]methanone
CID 23624432

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide (CID 139248060) is N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide is CCCCN(CCCC)C(=O)c1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is MFHPMPLARWMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O2/c1-3-5-22-37(23-6-4-2)31(39)27-19-13-20-28(33(34,35)36)30(27)38-24-14-21-29(38)32(40,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-21,24,40H,3-6,22-23H2,1-2H3.
What are the key properties of N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.65 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 139248060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).