4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C32H37FN4O3 — CID 57392006

IUPAC4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H37FN4O3/c1-35(19-20-38)32(40)26-11-7-24(8-12-26)30(27-3-2-4-29(21-27)34-31(39)25-9-10-25)37-17-15-36(16-18-37)22-23-5-13-28(33)14-6-23/h2-8,11-14,21,25,30,38H,9-10,15-20,22H2,1H3,(H,34,39)/t30-/m1/s1
InChIKeyPSKBLTTURNPFTI-SSEXGKCCSA-N
MW544.67 g/mol
LogP4.15
Rot. Bonds10

About 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 57392006) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID57392006
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC Name4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H37FN4O3/c1-35(19-20-38)32(40)26-11-7-24(8-12-26)30(27-3-2-4-29(21-27)34-31(39)25-9-10-25)37-17-15-36(16-18-37)22-23-5-13-28(33)14-6-23/h2-8,11-14,21,25,30,38H,9-10,15-20,22H2,1H3,(H,34,39)/t30-/m1/s1
InChIKeyPSKBLTTURNPFTI-SSEXGKCCSA-N
XLogP4.15
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide with MolForge

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Related Compounds

Azd-2327
CID 11525765
N-(2-aminophenyl)-4-(1-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidin-4-yl)benzamide
CID 25023856
N-[3-[(R)-[4-(azetidine-1-carbonyl)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]cyclopropanecarboxamide
CID 57397288
methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate
CID 57397761
4-[(2-acetamidophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethyl-N-methylbenzamide
CID 57399426
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57400694
4-{[4-(acetylamino)phenyl][1-(4-fluorobenzyl)piperidin 4 ylidene]methyl}-N,N-diethylbenzamide
CID 11283686
N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide
CID 11632945
N-(2-aminophenyl)-4-(1-{[4-(ethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25010550
N-(2-aminophenyl)-4-(1-{[4-(dimethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25023857
N-(2-aminophenyl)-4-(1-{[4-(cyclopropylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25023858
N-(2-aminophenyl)-4-(1-{[4-(methylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25023859

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 57392006) is 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CN(CCO)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is PSKBLTTURNPFTI-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-35(19-20-38)32(40)26-11-7-24(8-12-26)30(27-3-2-4-29(21-27)34-31(39)25-9-10-25)37-17-15-36(16-18-37)22-23-5-13-28(33)14-6-23/h2-8,11-14,21,25,30,38H,9-10,15-20,22H2,1H3,(H,34,39)/t30-/m1/s1.
What are the key properties of 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 544.67 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 57392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).