cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide

C27H32F6N4O2 — CID 10392978

IUPACcis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIInChI=1S/C27H32F6N4O2/c1-24(2,39)25(6-3-22(12-25)37-7-4-18(5-8-37)19-14-34-16-35-15-19)23(38)36-13-17-9-20(26(28,29)30)11-21(10-17)27(31,32)33/h9-11,14-16,18,22,39H,3-8,12-13H2,1-2H3,(H,36,38)/t22-,25-/m1/s1
InChIKeyYIQYJBKGDDWABP-RCZVLFRGSA-N
MW558.57 g/mol
LogP5.32
Rot. Bonds6

About cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 10392978) has the molecular formula C27H32F6N4O2 and a molecular weight of 558.57 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide
PubChem CID10392978
Molecular FormulaC27H32F6N4O2
Molecular Weight558.57 g/mol
Exact Mass558.24
IUPAC Namecis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIInChI=1S/C27H32F6N4O2/c1-24(2,39)25(6-3-22(12-25)37-7-4-18(5-8-37)19-14-34-16-35-15-19)23(38)36-13-17-9-20(26(28,29)30)11-21(10-17)27(31,32)33/h9-11,14-16,18,22,39H,3-8,12-13H2,1-2H3,(H,36,38)/t22-,25-/m1/s1
InChIKeyYIQYJBKGDDWABP-RCZVLFRGSA-N
XLogP5.32
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 10392978) is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide is CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1.
What is the InChIKey of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The InChIKey is YIQYJBKGDDWABP-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H32F6N4O2/c1-24(2,39)25(6-3-22(12-25)37-7-4-18(5-8-37)19-14-34-16-35-15-19)23(38)36-13-17-9-20(26(28,29)30)11-21(10-17)27(31,32)33/h9-11,14-16,18,22,39H,3-8,12-13H2,1-2H3,(H,36,38)/t22-,25-/m1/s1.
What are the key properties of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-5-ylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10392978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).