4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide

C27H36F2N4O2 — CID 70330318

IUPAC4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
SMILESC=C1NCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)NC)(c2cccc(C(C)(C)C)c2)CN1
InChIInChI=1S/C27H36F2N4O2/c1-17-31-15-27(16-32-17,20-8-6-7-19(12-20)26(2,3)4)33-14-24(34)23(25(35)30-5)11-18-9-21(28)13-22(29)10-18/h6-10,12-13,23-24,31-34H,1,11,14-16H2,2-5H3,(H,30,35)
InChIKeyFJNYZKKBZQUPRU-UHFFFAOYSA-N
MW486.61 g/mol
LogP2.68
Rot. Bonds8

About 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide

4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide (PubChem CID 70330318) has the molecular formula C27H36F2N4O2 and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide.

Molecular Properties

Compound Name4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
PubChem CID70330318
Molecular FormulaC27H36F2N4O2
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
SMILESC=C1NCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)NC)(c2cccc(C(C)(C)C)c2)CN1
InChIInChI=1S/C27H36F2N4O2/c1-17-31-15-27(16-32-17,20-8-6-7-19(12-20)26(2,3)4)33-14-24(34)23(25(35)30-5)11-18-9-21(28)13-22(29)10-18/h6-10,12-13,23-24,31-34H,1,11,14-16H2,2-5H3,(H,30,35)
InChIKeyFJNYZKKBZQUPRU-UHFFFAOYSA-N
XLogP2.68
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 11591970
methyl 2-[4-[[4-anilino-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-4-oxobutyl]amino]-4-(3-tert-butylphenyl)cyclohexylidene]acetate
CID 11556230
N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11663398
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide
CID 58591376
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591460
N-[4-[[3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75116665

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
The IUPAC name of 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide (CID 70330318) is 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide.
What is the SMILES notation for 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
The canonical SMILES for 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide is C=C1NCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)NC)(c2cccc(C(C)(C)C)c2)CN1.
What is the InChIKey of 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
The InChIKey is FJNYZKKBZQUPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O2/c1-17-31-15-27(16-32-17,20-8-6-7-19(12-20)26(2,3)4)33-14-24(34)23(25(35)30-5)11-18-9-21(28)13-22(29)10-18/h6-10,12-13,23-24,31-34H,1,11,14-16H2,2-5H3,(H,30,35).
What are the key properties of 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide has a molecular weight of 486.61 g/mol, XLogP of 2.68, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide is sourced from PubChem (CID 70330318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).