N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide

C29H37F3N4O2 — CID 126711178

IUPACN-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
InChIInChI=1S/C29H37F3N4O2/c1-4-9-21(3)35-16-14-26(15-17-35)36(20-23-11-7-6-10-22(23)19-33-27(37)5-2)28(38)34-25-13-8-12-24(18-25)29(30,31)32/h5-8,10-13,18,21,26H,2,4,9,14-17,19-20H2,1,3H3,(H,33,37)(H,34,38)
InChIKeyLCUOBWCVQMHZNC-UHFFFAOYSA-N
MW530.64 g/mol
LogP6.19
Rot. Bonds10

About N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide

N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide (PubChem CID 126711178) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide
PubChem CID126711178
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC NameN-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
InChIInChI=1S/C29H37F3N4O2/c1-4-9-21(3)35-16-14-26(15-17-35)36(20-23-11-7-6-10-22(23)19-33-27(37)5-2)28(38)34-25-13-8-12-24(18-25)29(30,31)32/h5-8,10-13,18,21,26H,2,4,9,14-17,19-20H2,1,3H3,(H,33,37)(H,34,38)
InChIKeyLCUOBWCVQMHZNC-UHFFFAOYSA-N
XLogP6.19
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide (CID 126711178) is N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.
What is the InChIKey of N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
The InChIKey is LCUOBWCVQMHZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-4-9-21(3)35-16-14-26(15-17-35)36(20-23-11-7-6-10-22(23)19-33-27(37)5-2)28(38)34-25-13-8-12-24(18-25)29(30,31)32/h5-8,10-13,18,21,26H,2,4,9,14-17,19-20H2,1,3H3,(H,33,37)(H,34,38).
What are the key properties of N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 530.64 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 126711178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).