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

C30H36F6N2O2 — CID 59734987

IUPACtrans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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](NC2CCOCC2Cc2ccccc2)C1
InChIInChI=1S/C30H36F6N2O2/c1-19(2)28(27(39)37-17-21-13-23(29(31,32)33)15-24(14-21)30(34,35)36)10-8-25(16-28)38-26-9-11-40-18-22(26)12-20-6-4-3-5-7-20/h3-7,13-15,19,22,25-26,38H,8-12,16-18H2,1-2H3,(H,37,39)/t22?,25-,26?,28+/m1/s1
InChIKeyYXBBQVINJQGMMT-MDOFHTTASA-N
MW570.62 g/mol
LogP6.77
Rot. Bonds8

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

trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 59734987) has the molecular formula C30H36F6N2O2 and a molecular weight of 570.62 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID59734987
Molecular FormulaC30H36F6N2O2
Molecular Weight570.62 g/mol
Exact Mass570.27
IUPAC Nametrans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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](NC2CCOCC2Cc2ccccc2)C1
InChIInChI=1S/C30H36F6N2O2/c1-19(2)28(27(39)37-17-21-13-23(29(31,32)33)15-24(14-21)30(34,35)36)10-8-25(16-28)38-26-9-11-40-18-22(26)12-20-6-4-3-5-7-20/h3-7,13-15,19,22,25-26,38H,8-12,16-18H2,1-2H3,(H,37,39)/t22?,25-,26?,28+/m1/s1
InChIKeyYXBBQVINJQGMMT-MDOFHTTASA-N
XLogP6.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (CID 59734987) is trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-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](NC2CCOCC2Cc2ccccc2)C1.
What is the InChIKey of trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is YXBBQVINJQGMMT-MDOFHTTASA-N. The full InChI is InChI=1S/C30H36F6N2O2/c1-19(2)28(27(39)37-17-21-13-23(29(31,32)33)15-24(14-21)30(34,35)36)10-8-25(16-28)38-26-9-11-40-18-22(26)12-20-6-4-3-5-7-20/h3-7,13-15,19,22,25-26,38H,8-12,16-18H2,1-2H3,(H,37,39)/t22?,25-,26?,28+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 59734987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).