(E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide

C29H26F6N2O — CID 143473814

IUPAC(E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide
SMILESC/C=C\C(=C/CC)C(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F
InChIInChI=1S/C29H26F6N2O/c1-3-10-21(11-4-2)26(38)37-27(19-20-12-6-5-7-13-20,22-14-8-15-23(18-22)28(30,31)32)25-24(29(33,34)35)16-9-17-36-25/h3,5-18H,4,19H2,1-2H3,(H,37,38)/b10-3-,21-11+
InChIKeyPRPCCOLRTBRMQC-NQNNKBIWSA-N
MW532.53 g/mol
LogP7.63
Rot. Bonds8

About (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide

(E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide (PubChem CID 143473814) has the molecular formula C29H26F6N2O and a molecular weight of 532.53 g/mol. Its IUPAC name is (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide
PubChem CID143473814
Molecular FormulaC29H26F6N2O
Molecular Weight532.53 g/mol
Exact Mass532.19
IUPAC Name(E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide
SMILESC/C=C\C(=C/CC)C(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F
InChIInChI=1S/C29H26F6N2O/c1-3-10-21(11-4-2)26(38)37-27(19-20-12-6-5-7-13-20,22-14-8-15-23(18-22)28(30,31)32)25-24(29(33,34)35)16-9-17-36-25/h3,5-18H,4,19H2,1-2H3,(H,37,38)/b10-3-,21-11+
InChIKeyPRPCCOLRTBRMQC-NQNNKBIWSA-N
XLogP7.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea
CID 162604583
2,2-dimethyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 59459518
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-3-carboxamide
CID 59458588
N-(cyclopropylmethyl)-1-(3-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 143473450
1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
2-cyclopentyl-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921043
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 59459002
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 58920064
methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
CID 58920993
2,3-difluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59459335
N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 162553639
4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87152451

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide?
The IUPAC name of (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide (CID 143473814) is (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide.
What is the SMILES notation for (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide?
The canonical SMILES for (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide is C/C=C\C(=C/CC)C(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F.
What is the InChIKey of (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide?
The InChIKey is PRPCCOLRTBRMQC-NQNNKBIWSA-N. The full InChI is InChI=1S/C29H26F6N2O/c1-3-10-21(11-4-2)26(38)37-27(19-20-12-6-5-7-13-20,22-14-8-15-23(18-22)28(30,31)32)25-24(29(33,34)35)16-9-17-36-25/h3,5-18H,4,19H2,1-2H3,(H,37,38)/b10-3-,21-11+.
What are the key properties of (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide?
(E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide has a molecular weight of 532.53 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]-2-[(Z)-prop-1-enyl]pent-2-enamide is sourced from PubChem (CID 143473814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).