4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

C30H34F6N4O3 — CID 42701559

IUPAC4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C30H34F6N4O3/c1-19-18-39(12-13-40(19)28(43)37-24-10-6-3-7-11-24)27(42)25(14-20-8-4-2-5-9-20)38-26(41)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h2,4-5,8-9,15-17,19,24-25H,3,6-7,10-14,18H2,1H3,(H,37,43)(H,38,41)
InChIKeyFQZGGEQHVNZXBL-UHFFFAOYSA-N
MW612.62 g/mol
LogP5.64
Rot. Bonds6

About 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (PubChem CID 42701559) has the molecular formula C30H34F6N4O3 and a molecular weight of 612.62 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
PubChem CID42701559
Molecular FormulaC30H34F6N4O3
Molecular Weight612.62 g/mol
Exact Mass612.25
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C30H34F6N4O3/c1-19-18-39(12-13-40(19)28(43)37-24-10-6-3-7-11-24)27(42)25(14-20-8-4-2-5-9-20)38-26(41)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h2,4-5,8-9,15-17,19,24-25H,3,6-7,10-14,18H2,1H3,(H,37,43)(H,38,41)
InChIKeyFQZGGEQHVNZXBL-UHFFFAOYSA-N
XLogP5.64
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 42724978
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42707531
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42707504
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119488269
N-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707474
4-fluoro-N-[1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707402
4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707537
4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424401
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
4-[2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707544

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (CID 42701559) is 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is CC1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C(=O)NC1CCCCC1.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The InChIKey is FQZGGEQHVNZXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O3/c1-19-18-39(12-13-40(19)28(43)37-24-10-6-3-7-11-24)27(42)25(14-20-8-4-2-5-9-20)38-26(41)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h2,4-5,8-9,15-17,19,24-25H,3,6-7,10-14,18H2,1H3,(H,37,43)(H,38,41).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide has a molecular weight of 612.62 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42701559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).