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

C29H37F3N4O2 — CID 126711177

IUPACN-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C29H37F3N4O2/c1-4-8-21(3)35-15-13-26(14-16-35)36(20-23-10-6-9-22(17-23)19-33-27(37)5-2)28(38)34-25-12-7-11-24(18-25)29(30,31)32/h5-7,9-12,17-18,21,26H,2,4,8,13-16,19-20H2,1,3H3,(H,33,37)(H,34,38)
InChIKeyUYAXKQSIPIRUIU-UHFFFAOYSA-N
MW530.64 g/mol
LogP6.19
Rot. Bonds10

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

N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide (PubChem CID 126711177) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide
PubChem CID126711177
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC NameN-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C29H37F3N4O2/c1-4-8-21(3)35-15-13-26(14-16-35)36(20-23-10-6-9-22(17-23)19-33-27(37)5-2)28(38)34-25-12-7-11-24(18-25)29(30,31)32/h5-7,9-12,17-18,21,26H,2,4,8,13-16,19-20H2,1,3H3,(H,33,37)(H,34,38)
InChIKeyUYAXKQSIPIRUIU-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-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide (CID 126711177) is N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1.
What is the InChIKey of N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
The InChIKey is UYAXKQSIPIRUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-4-8-21(3)35-15-13-26(14-16-35)36(20-23-10-6-9-22(17-23)19-33-27(37)5-2)28(38)34-25-12-7-11-24(18-25)29(30,31)32/h5-7,9-12,17-18,21,26H,2,4,8,13-16,19-20H2,1,3H3,(H,33,37)(H,34,38).
What are the key properties of N-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide?
N-[[3-[[(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-[[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 126711177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).