(3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide

C32H50FN5O3 — CID 54584302

IUPAC(3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIInChI=1S/C32H50FN5O3/c1-22-20-38(21-23(2)34-22)30(41)35-27(19-24-11-13-26(33)14-12-24)28(39)37-17-15-32(16-18-37,25-9-7-6-8-10-25)29(40)36-31(3,4)5/h11-14,22-23,25,27,34H,6-10,15-21H2,1-5H3,(H,35,41)(H,36,40)/t22-,23-,27+/m0/s1
InChIKeyIVOZSKOYXPHCOQ-VMODYCNZSA-N
MW571.78 g/mol
LogP4.23
Rot. Bonds6

About (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide

(3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide (PubChem CID 54584302) has the molecular formula C32H50FN5O3 and a molecular weight of 571.78 g/mol. Its IUPAC name is (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide
PubChem CID54584302
Molecular FormulaC32H50FN5O3
Molecular Weight571.78 g/mol
Exact Mass571.39
IUPAC Name(3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIInChI=1S/C32H50FN5O3/c1-22-20-38(21-23(2)34-22)30(41)35-27(19-24-11-13-26(33)14-12-24)28(39)37-17-15-32(16-18-37,25-9-7-6-8-10-25)29(40)36-31(3,4)5/h11-14,22-23,25,27,34H,6-10,15-21H2,1-5H3,(H,35,41)(H,36,40)/t22-,23-,27+/m0/s1
InChIKeyIVOZSKOYXPHCOQ-VMODYCNZSA-N
XLogP4.23
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.78
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide (CID 54584302) is (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide is C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1.
What is the InChIKey of (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
The InChIKey is IVOZSKOYXPHCOQ-VMODYCNZSA-N. The full InChI is InChI=1S/C32H50FN5O3/c1-22-20-38(21-23(2)34-22)30(41)35-27(19-24-11-13-26(33)14-12-24)28(39)37-17-15-32(16-18-37,25-9-7-6-8-10-25)29(40)36-31(3,4)5/h11-14,22-23,25,27,34H,6-10,15-21H2,1-5H3,(H,35,41)(H,36,40)/t22-,23-,27+/m0/s1.
What are the key properties of (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
(3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide has a molecular weight of 571.78 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 54584302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).