1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide

C26H31FN4O2 — CID 175890929

IUPAC1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(C3(C(N)=O)CC3)cc2N2CCCC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C26H31FN4O2/c1-29-13-14-31(23(17-29)18-5-4-6-20(27)15-18)24(32)21-8-7-19(26(9-10-26)25(28)33)16-22(21)30-11-2-3-12-30/h4-8,15-16,23H,2-3,9-14,17H2,1H3,(H2,28,33)
InChIKeyBIXIHDVDYVNTMZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide

1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide (PubChem CID 175890929) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide
PubChem CID175890929
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(C3(C(N)=O)CC3)cc2N2CCCC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C26H31FN4O2/c1-29-13-14-31(23(17-29)18-5-4-6-20(27)15-18)24(32)21-8-7-19(26(9-10-26)25(28)33)16-22(21)30-11-2-3-12-30/h4-8,15-16,23H,2-3,9-14,17H2,1H3,(H2,28,33)
InChIKeyBIXIHDVDYVNTMZ-UHFFFAOYSA-N
XLogP3.07
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57400694
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CID 44250418
2-{1-[4-(tert-butyl)benzoyl]-3-oxo-2-piperazinyl}-N-(4-fluorophenyl)acetamide
CID 2813006
Cambridge id 6828026
CID 2915382
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3237913
1-{4-[4-(2,5-Dimethylphenyl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one
CID 6625201
2-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]amino]-N-cyclopropylbenzamide
CID 16318529
1-[2-(dimethylamino)benzoyl]-N-(4-fluorophenyl)-3-piperidinamine
CID 24790317
N-(2-{[4-(2,3-dimethylphenyl)piperazinyl]carbonyl}phenyl)acetamide
CID 1147669
N-[2-(dimethylamino)ethyl]-N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzamide
CID 121237952
N-[2-(dimethylamino)ethyl]-N-ethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzamide
CID 121237953
2-[[2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 17560473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide (CID 175890929) is 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide is CN1CCN(C(=O)c2ccc(C3(C(N)=O)CC3)cc2N2CCCC2)C(c2cccc(F)c2)C1.
What is the InChIKey of 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide?
The InChIKey is BIXIHDVDYVNTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-29-13-14-31(23(17-29)18-5-4-6-20(27)15-18)24(32)21-8-7-19(26(9-10-26)25(28)33)16-22(21)30-11-2-3-12-30/h4-8,15-16,23H,2-3,9-14,17H2,1H3,(H2,28,33).
What are the key properties of 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide?
1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175890929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).