N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide

C31H35F3N4O3 — CID 70252059

IUPACN-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide
SMILESCN1C(c2ccc(C(C)(C)C)cc2)N(CCc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H]1CCNC(=O)c1cccnc1
InChIInChI=1S/C31H35F3N4O3/c1-30(2,3)24-11-9-22(10-12-24)28-37(4)26(15-18-36-27(39)23-6-5-17-35-20-23)29(40)38(28)19-16-21-7-13-25(14-8-21)41-31(32,33)34/h5-14,17,20,26,28H,15-16,18-19H2,1-4H3,(H,36,39)/t26-,28?/m0/s1
InChIKeyRDLNJABWFZPECG-QODXOHEASA-N
MW568.64 g/mol
LogP5.48
Rot. Bonds9

About N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide

N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide (PubChem CID 70252059) has the molecular formula C31H35F3N4O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide
PubChem CID70252059
Molecular FormulaC31H35F3N4O3
Molecular Weight568.64 g/mol
Exact Mass568.27
IUPAC NameN-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide
SMILESCN1C(c2ccc(C(C)(C)C)cc2)N(CCc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H]1CCNC(=O)c1cccnc1
InChIInChI=1S/C31H35F3N4O3/c1-30(2,3)24-11-9-22(10-12-24)28-37(4)26(15-18-36-27(39)23-6-5-17-35-20-23)29(40)38(28)19-16-21-7-13-25(14-8-21)41-31(32,33)34/h5-14,17,20,26,28H,15-16,18-19H2,1-4H3,(H,36,39)/t26-,28?/m0/s1
InChIKeyRDLNJABWFZPECG-QODXOHEASA-N
XLogP5.48
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]carbamate
CID 154297259
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682
(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol
CID 143822788
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584
2-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(2-methylpropyl)imidazolidin-4-one
CID 68733440
N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide
CID 143822768
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111295755
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyridine-3-carboxamide
CID 617833
4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide
CID 88648286
N-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055604
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 47043769

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide (CID 70252059) is N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide is CN1C(c2ccc(C(C)(C)C)cc2)N(CCc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H]1CCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is RDLNJABWFZPECG-QODXOHEASA-N. The full InChI is InChI=1S/C31H35F3N4O3/c1-30(2,3)24-11-9-22(10-12-24)28-37(4)26(15-18-36-27(39)23-6-5-17-35-20-23)29(40)38(28)19-16-21-7-13-25(14-8-21)41-31(32,33)34/h5-14,17,20,26,28H,15-16,18-19H2,1-4H3,(H,36,39)/t26-,28?/m0/s1.
What are the key properties of N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide?
N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 568.64 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-2-(4-tert-butylphenyl)-3-methyl-5-oxo-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 70252059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).