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

C27H32F6N4O — CID 10414966

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ncccn3)CC2)C1
InChIInChI=1S/C27H32F6N4O/c1-17(2)25(7-4-22(15-25)37-10-5-19(6-11-37)23-34-8-3-9-35-23)24(38)36-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h3,8-9,12-14,17,19,22H,4-7,10-11,15-16H2,1-2H3,(H,36,38)/t22-,25+/m1/s1
InChIKeyLOJLFMATTJZYHD-RDGATRHJSA-N
MW542.57 g/mol
LogP6.20
Rot. Bonds6

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 10414966) has the molecular formula C27H32F6N4O and a molecular weight of 542.57 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide
PubChem CID10414966
Molecular FormulaC27H32F6N4O
Molecular Weight542.57 g/mol
Exact Mass542.25
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ncccn3)CC2)C1
InChIInChI=1S/C27H32F6N4O/c1-17(2)25(7-4-22(15-25)37-10-5-19(6-11-37)23-34-8-3-9-35-23)24(38)36-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h3,8-9,12-14,17,19,22H,4-7,10-11,15-16H2,1-2H3,(H,36,38)/t22-,25+/m1/s1
InChIKeyLOJLFMATTJZYHD-RDGATRHJSA-N
XLogP6.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 10414966) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ncccn3)CC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The InChIKey is LOJLFMATTJZYHD-RDGATRHJSA-N. The full InChI is InChI=1S/C27H32F6N4O/c1-17(2)25(7-4-22(15-25)37-10-5-19(6-11-37)23-34-8-3-9-35-23)24(38)36-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h3,8-9,12-14,17,19,22H,4-7,10-11,15-16H2,1-2H3,(H,36,38)/t22-,25+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10414966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).