N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide

C28H27F3N2O3 — CID 175526134

IUPACN-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
SMILESO=C(C=C(c1ccncc1)C1(C(F)(F)F)CC1)NCC(O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)27(12-13-27)25(22-10-14-32-15-11-22)17-26(35)33-18-23(34)16-20-6-8-24(9-7-20)36-19-21-4-2-1-3-5-21/h1-11,14-15,17,23,34H,12-13,16,18-19H2,(H,33,35)
InChIKeyTUWSCNCYWODQGV-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.11
Rot. Bonds10

About N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide

N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide (PubChem CID 175526134) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
PubChem CID175526134
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC NameN-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
SMILESO=C(C=C(c1ccncc1)C1(C(F)(F)F)CC1)NCC(O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)27(12-13-27)25(22-10-14-32-15-11-22)17-26(35)33-18-23(34)16-20-6-8-24(9-7-20)36-19-21-4-2-1-3-5-21/h1-11,14-15,17,23,34H,12-13,16,18-19H2,(H,33,35)
InChIKeyTUWSCNCYWODQGV-UHFFFAOYSA-N
XLogP5.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911976
4-amino-2,2-difluoro-3-hydroxy-5-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 54415841
3-[(2-hydroxy-3-phenylpropyl)amino]-1-pyridin-4-ylpropan-1-one
CID 70927004
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6868906
(Z)-1-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
CID 167444569
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
1-[[[4-(pyridin-4-ylmethoxy)benzoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 122108901
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
3-(4-phenylmethoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 109023893
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
The IUPAC name of N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide (CID 175526134) is N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
The canonical SMILES for N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide is O=C(C=C(c1ccncc1)C1(C(F)(F)F)CC1)NCC(O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
The InChIKey is TUWSCNCYWODQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c29-28(30,31)27(12-13-27)25(22-10-14-32-15-11-22)17-26(35)33-18-23(34)16-20-6-8-24(9-7-20)36-19-21-4-2-1-3-5-21/h1-11,14-15,17,23,34H,12-13,16,18-19H2,(H,33,35).
What are the key properties of N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?
N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide has a molecular weight of 496.53 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-phenylmethoxyphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide is sourced from PubChem (CID 175526134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).