N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C21H19F4N5O2S — CID 59455714

IUPACN-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1
InChIInChI=1S/C21H19F4N5O2S/c22-15-2-1-13(31)6-14(15)20-29-17(10-33-20)19(32)28-16-7-27-4-3-18(16)30-8-11(21(23,24)25)5-12(26)9-30/h1-4,6-7,10-12,31H,5,8-9,26H2,(H,28,32)/t11-,12+/m1/s1
InChIKeyOKJYJFHYRFAZEX-NEPJUHHUSA-N
MW481.48 g/mol
LogP4.02
Rot. Bonds4

About N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide

N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455714) has the molecular formula C21H19F4N5O2S and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455714
Molecular FormulaC21H19F4N5O2S
Molecular Weight481.48 g/mol
Exact Mass481.12
IUPAC NameN-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1
InChIInChI=1S/C21H19F4N5O2S/c22-15-2-1-13(31)6-14(15)20-29-17(10-33-20)19(32)28-16-7-27-4-3-18(16)30-8-11(21(23,24)25)5-12(26)9-30/h1-4,6-7,10-12,31H,5,8-9,26H2,(H,28,32)/t11-,12+/m1/s1
InChIKeyOKJYJFHYRFAZEX-NEPJUHHUSA-N
XLogP4.02
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455714) is N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide is N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OKJYJFHYRFAZEX-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H19F4N5O2S/c22-15-2-1-13(31)6-14(15)20-29-17(10-33-20)19(32)28-16-7-27-4-3-18(16)30-8-11(21(23,24)25)5-12(26)9-30/h1-4,6-7,10-12,31H,5,8-9,26H2,(H,28,32)/t11-,12+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).