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

C26H32F6N4OS — CID 10053587

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

trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 10053587) has the molecular formula C26H32F6N4OS and a molecular weight of 562.62 g/mol. Its IUPAC name is trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 10053587
• Molecular Formula: C26H32F6N4OS
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.22
• IUPAC Name: trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
• SMILES: CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cnc(N)s3)CC2)C1
• InChI: InChI=1S/C26H32F6N4OS/c1-15(2)24(6-3-20(12-24)36-7-4-17(5-8-36)21-14-35-23(33)38-21)22(37)34-13-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h9-11,14-15,17,20H,3-8,12-13H2,1-2H3,(H2,33,35)(H,34,37)/t20-,24+/m1/s1
• InChIKey: JCQWDVJJLSXCOO-YKSBVNFPSA-N
• XLogP: 6.45
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-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-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (CID 10053587) is trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-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-amino-1,3-thiazol-5-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-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cnc(N)s3)CC2)C1.

What is the InChIKey of trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is JCQWDVJJLSXCOO-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H32F6N4OS/c1-15(2)24(6-3-20(12-24)36-7-4-17(5-8-36)21-14-35-23(33)38-21)22(37)34-13-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h9-11,14-15,17,20H,3-8,12-13H2,1-2H3,(H2,33,35)(H,34,37)/t20-,24+/m1/s1.

What are the key properties of trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?

trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 6.45, 6 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-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 10053587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).