2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide

C30H35F6N3O — CID 162579695

IUPAC2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide
SMILESC[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2N)CCC1/C=C\c1ccccc1
InChIInChI=1S/C30H35F6N3O/c1-19-18-39(11-9-22(19)8-7-20-5-3-2-4-6-20)12-10-25(26-16-27(26)37)28(40)38-17-21-13-23(29(31,32)33)15-24(14-21)30(34,35)36/h2-8,13-15,19,22,25-27H,9-12,16-18,37H2,1H3,(H,38,40)/b8-7-/t19-,22?,25?,26?,27?/m0/s1
InChIKeyUIYXZCAOCCDIPZ-AWRLSWRRSA-N
MW567.62 g/mol
LogP6.37
Rot. Bonds9

About 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide

2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide (PubChem CID 162579695) has the molecular formula C30H35F6N3O and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide
PubChem CID162579695
Molecular FormulaC30H35F6N3O
Molecular Weight567.62 g/mol
Exact Mass567.27
IUPAC Name2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide
SMILESC[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2N)CCC1/C=C\c1ccccc1
InChIInChI=1S/C30H35F6N3O/c1-19-18-39(11-9-22(19)8-7-20-5-3-2-4-6-20)12-10-25(26-16-27(26)37)28(40)38-17-21-13-23(29(31,32)33)15-24(14-21)30(34,35)36/h2-8,13-15,19,22,25-27H,9-12,16-18,37H2,1H3,(H,38,40)/b8-7-/t19-,22?,25?,26?,27?/m0/s1
InChIKeyUIYXZCAOCCDIPZ-AWRLSWRRSA-N
XLogP6.37
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide
CID 142892683
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-(cyclopropylmethyl)-3-[3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentyl]ethenamine
CID 142115975
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane
CID 142115931
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
CID 142892638
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide
CID 11844083
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-hydroxypiperidin-1-yl)butanamide
CID 23567643
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide
CID 142892674
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
CID 58913251
(2S,4S)-4-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 77083546
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
CID 142892646

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?
The IUPAC name of 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide (CID 162579695) is 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide.
What is the SMILES notation for 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?
The canonical SMILES for 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide is C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2N)CCC1/C=C\c1ccccc1.
What is the InChIKey of 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?
The InChIKey is UIYXZCAOCCDIPZ-AWRLSWRRSA-N. The full InChI is InChI=1S/C30H35F6N3O/c1-19-18-39(11-9-22(19)8-7-20-5-3-2-4-6-20)12-10-25(26-16-27(26)37)28(40)38-17-21-13-23(29(31,32)33)15-24(14-21)30(34,35)36/h2-8,13-15,19,22,25-27H,9-12,16-18,37H2,1H3,(H,38,40)/b8-7-/t19-,22?,25?,26?,27?/m0/s1.
What are the key properties of 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?
2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide has a molecular weight of 567.62 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocyclopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide is sourced from PubChem (CID 162579695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).