N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide

C29H25F4N5O3 — CID 141269422

IUPACN-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(O)c3ccc(F)cc3)CC2)nc1)c1[nH]c(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C29H25F4N5O3/c30-20-8-6-19(7-9-20)26(39)28(41)38-14-12-37(13-15-38)24-11-10-21(17-34-24)35-27(40)25-22(29(31,32)33)16-23(36-25)18-4-2-1-3-5-18/h1-11,16-17,26,36,39H,12-15H2,(H,35,40)
InChIKeyAOVIKGIJXMUMEK-UHFFFAOYSA-N
MW567.54 g/mol
LogP4.87
Rot. Bonds6

About N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide

N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide (PubChem CID 141269422) has the molecular formula C29H25F4N5O3 and a molecular weight of 567.54 g/mol. Its IUPAC name is N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
PubChem CID141269422
Molecular FormulaC29H25F4N5O3
Molecular Weight567.54 g/mol
Exact Mass567.19
IUPAC NameN-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(O)c3ccc(F)cc3)CC2)nc1)c1[nH]c(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C29H25F4N5O3/c30-20-8-6-19(7-9-20)26(39)28(41)38-14-12-37(13-15-38)24-11-10-21(17-34-24)35-27(40)25-22(29(31,32)33)16-23(36-25)18-4-2-1-3-5-18/h1-11,16-17,26,36,39H,12-15H2,(H,35,40)
InChIKeyAOVIKGIJXMUMEK-UHFFFAOYSA-N
XLogP4.87
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
CID 141269429
N-[6-[4-[2-hydroxy-2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67409545
2-phenyl-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212338
N-[6-(4-fluoro-4-phenylpiperidin-1-yl)-3-pyridinyl]-5-phenyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 141269414
2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 67408854
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
N-[6-[4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212342
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
N-(6-piperazin-1-yl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70001265
N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide
CID 55414381

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide (CID 141269422) is N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C(O)c3ccc(F)cc3)CC2)nc1)c1[nH]c(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is AOVIKGIJXMUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N5O3/c30-20-8-6-19(7-9-20)26(39)28(41)38-14-12-37(13-15-38)24-11-10-21(17-34-24)35-27(40)25-22(29(31,32)33)16-23(36-25)18-4-2-1-3-5-18/h1-11,16-17,26,36,39H,12-15H2,(H,35,40).
What are the key properties of N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 141269422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).