N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide

C27H31F3N4O3S — CID 162561528

IUPACN-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide
SMILESC=C/C(=C\C=C/C)c1nc(NC(=O)C(C)(C)NC(O)c2ccc(F)cc2)sc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C27H31F3N4O3S/c1-5-7-8-17(6-2)20-21(23(36)34-15-13-27(29,30)14-16-34)38-25(31-20)32-24(37)26(3,4)33-22(35)18-9-11-19(28)12-10-18/h5-12,22,33,35H,2,13-16H2,1,3-4H3,(H,31,32,37)/b7-5-,17-8+
InChIKeyYRXYEQLBJFOZHC-DJZAMEBTSA-N
MW548.63 g/mol
LogP5.30
Rot. Bonds9

About N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide

N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide (PubChem CID 162561528) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide
PubChem CID162561528
Molecular FormulaC27H31F3N4O3S
Molecular Weight548.63 g/mol
Exact Mass548.21
IUPAC NameN-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide
SMILESC=C/C(=C\C=C/C)c1nc(NC(=O)C(C)(C)NC(O)c2ccc(F)cc2)sc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C27H31F3N4O3S/c1-5-7-8-17(6-2)20-21(23(36)34-15-13-27(29,30)14-16-34)38-25(31-20)32-24(37)26(3,4)33-22(35)18-9-11-19(28)12-10-18/h5-12,22,33,35H,2,13-16H2,1,3-4H3,(H,31,32,37)/b7-5-,17-8+
InChIKeyYRXYEQLBJFOZHC-DJZAMEBTSA-N
XLogP5.30
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide?
The IUPAC name of N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide (CID 162561528) is N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide.
What is the SMILES notation for N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide?
The canonical SMILES for N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide is C=C/C(=C\C=C/C)c1nc(NC(=O)C(C)(C)NC(O)c2ccc(F)cc2)sc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide?
The InChIKey is YRXYEQLBJFOZHC-DJZAMEBTSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-5-7-8-17(6-2)20-21(23(36)34-15-13-27(29,30)14-16-34)38-25(31-20)32-24(37)26(3,4)33-22(35)18-9-11-19(28)12-10-18/h5-12,22,33,35H,2,13-16H2,1,3-4H3,(H,31,32,37)/b7-5-,17-8+.
What are the key properties of N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide?
N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide has a molecular weight of 548.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4-difluoropiperidine-1-carbonyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-2-yl]-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-methylpropanamide is sourced from PubChem (CID 162561528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).