trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide

C24H32F6N2O2 — CID 44573410

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCC2CCOCC2)C1
InChIInChI=1S/C24H32F6N2O2/c1-15(2)22(6-3-20(12-22)31-13-16-4-7-34-8-5-16)21(33)32-14-17-9-18(23(25,26)27)11-19(10-17)24(28,29)30/h9-11,15-16,20,31H,3-8,12-14H2,1-2H3,(H,32,33)/t20-,22+/m1/s1
InChIKeyFWOAOVBHYIZBNZ-IRLDBZIGSA-N
MW494.52 g/mol
LogP5.55
Rot. Bonds7

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573410) has the molecular formula C24H32F6N2O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573410
Molecular FormulaC24H32F6N2O2
Molecular Weight494.52 g/mol
Exact Mass494.24
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCC2CCOCC2)C1
InChIInChI=1S/C24H32F6N2O2/c1-15(2)22(6-3-20(12-22)31-13-16-4-7-34-8-5-16)21(33)32-14-17-9-18(23(25,26)27)11-19(10-17)24(28,29)30/h9-11,15-16,20,31H,3-8,12-14H2,1-2H3,(H,32,33)/t20-,22+/m1/s1
InChIKeyFWOAOVBHYIZBNZ-IRLDBZIGSA-N
XLogP5.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573410) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-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](NCC2CCOCC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is FWOAOVBHYIZBNZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H32F6N2O2/c1-15(2)22(6-3-20(12-22)31-13-16-4-7-34-8-5-16)21(33)32-14-17-9-18(23(25,26)27)11-19(10-17)24(28,29)30/h9-11,15-16,20,31H,3-8,12-14H2,1-2H3,(H,32,33)/t20-,22+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylmethylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).