(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide

C31H30ClF3N4O4 — CID 69380903

IUPAC(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H30ClF3N4O4/c32-23-9-4-21(5-10-23)6-13-28(40)38-27(19-24-3-1-2-16-36-24)30(42)37-20-29(41)39-17-14-26(15-18-39)43-25-11-7-22(8-12-25)31(33,34)35/h1-13,16,26-27H,14-15,17-20H2,(H,37,42)(H,38,40)/t27-/m0/s1
InChIKeyRVUMBBZEKGDSCP-MHZLTWQESA-N
MW615.05 g/mol
LogP4.68
Rot. Bonds10

About (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide

(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 69380903) has the molecular formula C31H30ClF3N4O4 and a molecular weight of 615.05 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
PubChem CID69380903
Molecular FormulaC31H30ClF3N4O4
Molecular Weight615.05 g/mol
Exact Mass614.19
IUPAC Name(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H30ClF3N4O4/c32-23-9-4-21(5-10-23)6-13-28(40)38-27(19-24-3-1-2-16-36-24)30(42)37-20-29(41)39-17-14-26(15-18-39)43-25-11-7-22(8-12-25)31(33,34)35/h1-13,16,26-27H,14-15,17-20H2,(H,37,42)(H,38,40)/t27-/m0/s1
InChIKeyRVUMBBZEKGDSCP-MHZLTWQESA-N
XLogP4.68
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.05
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide (CID 69380903) is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide is O=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
The InChIKey is RVUMBBZEKGDSCP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30ClF3N4O4/c32-23-9-4-21(5-10-23)6-13-28(40)38-27(19-24-3-1-2-16-36-24)30(42)37-20-29(41)39-17-14-26(15-18-39)43-25-11-7-22(8-12-25)31(33,34)35/h1-13,16,26-27H,14-15,17-20H2,(H,37,42)(H,38,40)/t27-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 615.05 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 69380903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).