1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C26H29F3N6O3 — CID 15981069

IUPAC1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H29F3N6O3/c1-2-3-12-35-18-20(32-25(37)31-19-7-9-21(10-8-19)38-26(27,28)29)17-22(35)24(36)34-15-13-33(14-16-34)23-6-4-5-11-30-23/h4-11,17-18H,2-3,12-16H2,1H3,(H2,31,32,37)
InChIKeyZNAPYPSWVPWJJH-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.19
Rot. Bonds8

About 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 15981069) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID15981069
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H29F3N6O3/c1-2-3-12-35-18-20(32-25(37)31-19-7-9-21(10-8-19)38-26(27,28)29)17-22(35)24(36)34-15-13-33(14-16-34)23-6-4-5-11-30-23/h4-11,17-18H,2-3,12-16H2,1H3,(H2,31,32,37)
InChIKeyZNAPYPSWVPWJJH-UHFFFAOYSA-N
XLogP5.19
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 15981103
1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
CID 143112132
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111092202
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122349864
N-(4-ethoxyphenyl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108950910
1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763844
1-(4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112892
1-pyridin-2-yl-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 133488140
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 70829829
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 15981069) is 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZNAPYPSWVPWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-2-3-12-35-18-20(32-25(37)31-19-7-9-21(10-8-19)38-26(27,28)29)17-22(35)24(36)34-15-13-33(14-16-34)23-6-4-5-11-30-23/h4-11,17-18H,2-3,12-16H2,1H3,(H2,31,32,37).
What are the key properties of 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 530.55 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 15981069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).