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

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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).