4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide

C24H29ClFN3O — CID 45277748

IUPAC4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H29ClFN3O/c25-19-11-12-21(22(26)17-19)23(18-7-3-1-4-8-18)28-13-15-29(16-14-28)24(30)27-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17,20,23H,2,5-6,9-10,13-16H2,(H,27,30)
InChIKeyNXJUHCGSLXWNDQ-UHFFFAOYSA-N
MW429.97 g/mol
LogP5.23
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide

4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 45277748) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID45277748
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC Name4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H29ClFN3O/c25-19-11-12-21(22(26)17-19)23(18-7-3-1-4-8-18)28-13-15-29(16-14-28)24(30)27-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17,20,23H,2,5-6,9-10,13-16H2,(H,27,30)
InChIKeyNXJUHCGSLXWNDQ-UHFFFAOYSA-N
XLogP5.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide (CID 45277748) is 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is NXJUHCGSLXWNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c25-19-11-12-21(22(26)17-19)23(18-7-3-1-4-8-18)28-13-15-29(16-14-28)24(30)27-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17,20,23H,2,5-6,9-10,13-16H2,(H,27,30).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 45277748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).