(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide

C30H30F7N3O — CID 11844083

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide
SMILESCC1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCN1c1ccccc1
InChIInChI=1S/C30H30F7N3O/c1-20-19-39(13-14-40(20)26-5-3-2-4-6-26)12-11-27(22-7-9-25(31)10-8-22)28(41)38-18-21-15-23(29(32,33)34)17-24(16-21)30(35,36)37/h2-10,15-17,20,27H,11-14,18-19H2,1H3,(H,38,41)/t20?,27-/m0/s1
InChIKeyLLLAHIJDQPQIHR-OHMHCFLMSA-N
MW581.58 g/mol
LogP6.86
Rot. Bonds8

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide (PubChem CID 11844083) has the molecular formula C30H30F7N3O and a molecular weight of 581.58 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide
PubChem CID11844083
Molecular FormulaC30H30F7N3O
Molecular Weight581.58 g/mol
Exact Mass581.23
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide
SMILESCC1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCN1c1ccccc1
InChIInChI=1S/C30H30F7N3O/c1-20-19-39(13-14-40(20)26-5-3-2-4-6-26)12-11-27(22-7-9-25(31)10-8-22)28(41)38-18-21-15-23(29(32,33)34)17-24(16-21)30(35,36)37/h2-10,15-17,20,27H,11-14,18-19H2,1H3,(H,38,41)/t20?,27-/m0/s1
InChIKeyLLLAHIJDQPQIHR-OHMHCFLMSA-N
XLogP6.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide (CID 11844083) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide is CC1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCN1c1ccccc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide?
The InChIKey is LLLAHIJDQPQIHR-OHMHCFLMSA-N. The full InChI is InChI=1S/C30H30F7N3O/c1-20-19-39(13-14-40(20)26-5-3-2-4-6-26)12-11-27(22-7-9-25(31)10-8-22)28(41)38-18-21-15-23(29(32,33)34)17-24(16-21)30(35,36)37/h2-10,15-17,20,27H,11-14,18-19H2,1H3,(H,38,41)/t20?,27-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide has a molecular weight of 581.58 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide is sourced from PubChem (CID 11844083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).