(E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C32H35F3N4O — CID 86272061

IUPAC(E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(c1ccncc1)c1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H]2CCN(C3CCCC3)C2)cc1
InChIInChI=1S/C32H35F3N4O/c1-37(28-16-19-36-20-17-28)27-13-8-25(9-14-27)22-39(30-18-21-38(23-30)29-4-2-3-5-29)31(40)15-10-24-6-11-26(12-7-24)32(33,34)35/h6-17,19-20,29-30H,2-5,18,21-23H2,1H3/b15-10+/t30-/m1/s1
InChIKeyOTIUYZDYEYUNKR-ZBGGEJFGSA-N
MW548.65 g/mol
LogP6.93
Rot. Bonds8

About (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86272061) has the molecular formula C32H35F3N4O and a molecular weight of 548.65 g/mol. Its IUPAC name is (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID86272061
Molecular FormulaC32H35F3N4O
Molecular Weight548.65 g/mol
Exact Mass548.28
IUPAC Name(E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(c1ccncc1)c1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H]2CCN(C3CCCC3)C2)cc1
InChIInChI=1S/C32H35F3N4O/c1-37(28-16-19-36-20-17-28)27-13-8-25(9-14-27)22-39(30-18-21-38(23-30)29-4-2-3-5-29)31(40)15-10-24-6-11-26(12-7-24)32(33,34)35/h6-17,19-20,29-30H,2-5,18,21-23H2,1H3/b15-10+/t30-/m1/s1
InChIKeyOTIUYZDYEYUNKR-ZBGGEJFGSA-N
XLogP6.93
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86272061) is (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(c1ccncc1)c1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H]2CCN(C3CCCC3)C2)cc1.
What is the InChIKey of (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OTIUYZDYEYUNKR-ZBGGEJFGSA-N. The full InChI is InChI=1S/C32H35F3N4O/c1-37(28-16-19-36-20-17-28)27-13-8-25(9-14-27)22-39(30-18-21-38(23-30)29-4-2-3-5-29)31(40)15-10-24-6-11-26(12-7-24)32(33,34)35/h6-17,19-20,29-30H,2-5,18,21-23H2,1H3/b15-10+/t30-/m1/s1.
What are the key properties of (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 548.65 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86272061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).