trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide

C28H34F6N4O2S — CID 10326302

IUPACtrans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(=O)Nc1nc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(C)C)C3)CC2)cs1
InChIInChI=1S/C28H34F6N4O2S/c1-16(2)26(24(40)35-14-18-10-20(27(29,30)31)12-21(11-18)28(32,33)34)7-4-22(13-26)38-8-5-19(6-9-38)23-15-41-25(37-23)36-17(3)39/h10-12,15-16,19,22H,4-9,13-14H2,1-3H3,(H,35,40)(H,36,37,39)/t22-,26+/m1/s1
InChIKeyJINZYYGKJNFWJB-GJZUVCINSA-N
MW604.66 g/mol
LogP6.83
Rot. Bonds7

About trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 10326302) has the molecular formula C28H34F6N4O2S and a molecular weight of 604.66 g/mol. Its IUPAC name is trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID10326302
Molecular FormulaC28H34F6N4O2S
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC Nametrans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(=O)Nc1nc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(C)C)C3)CC2)cs1
InChIInChI=1S/C28H34F6N4O2S/c1-16(2)26(24(40)35-14-18-10-20(27(29,30)31)12-21(11-18)28(32,33)34)7-4-22(13-26)38-8-5-19(6-9-38)23-15-41-25(37-23)36-17(3)39/h10-12,15-16,19,22H,4-9,13-14H2,1-3H3,(H,35,40)(H,36,37,39)/t22-,26+/m1/s1
InChIKeyJINZYYGKJNFWJB-GJZUVCINSA-N
XLogP6.83
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (CID 10326302) is trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is CC(=O)Nc1nc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(C)C)C3)CC2)cs1.
What is the InChIKey of trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is JINZYYGKJNFWJB-GJZUVCINSA-N. The full InChI is InChI=1S/C28H34F6N4O2S/c1-16(2)26(24(40)35-14-18-10-20(27(29,30)31)12-21(11-18)28(32,33)34)7-4-22(13-26)38-8-5-19(6-9-38)23-15-41-25(37-23)36-17(3)39/h10-12,15-16,19,22H,4-9,13-14H2,1-3H3,(H,35,40)(H,36,37,39)/t22-,26+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 10326302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).