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

C23H30F6N2O3 — CID 44573609

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-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](NC2CCOCC2O)C1
InChIInChI=1S/C23H30F6N2O3/c1-13(2)21(5-3-17(10-21)31-18-4-6-34-12-19(18)32)20(33)30-11-14-7-15(22(24,25)26)9-16(8-14)23(27,28)29/h7-9,13,17-19,31-32H,3-6,10-12H2,1-2H3,(H,30,33)/t17-,18?,19?,21+/m1/s1
InChIKeyLMJUMWUXZFVMGC-HZGZPEGRSA-N
MW496.49 g/mol
LogP4.27
Rot. Bonds6

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573609) has the molecular formula C23H30F6N2O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573609
Molecular FormulaC23H30F6N2O3
Molecular Weight496.49 g/mol
Exact Mass496.22
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-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](NC2CCOCC2O)C1
InChIInChI=1S/C23H30F6N2O3/c1-13(2)21(5-3-17(10-21)31-18-4-6-34-12-19(18)32)20(33)30-11-14-7-15(22(24,25)26)9-16(8-14)23(27,28)29/h7-9,13,17-19,31-32H,3-6,10-12H2,1-2H3,(H,30,33)/t17-,18?,19?,21+/m1/s1
InChIKeyLMJUMWUXZFVMGC-HZGZPEGRSA-N
XLogP4.27
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
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]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573609) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-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](NC2CCOCC2O)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is LMJUMWUXZFVMGC-HZGZPEGRSA-N. The full InChI is InChI=1S/C23H30F6N2O3/c1-13(2)21(5-3-17(10-21)31-18-4-6-34-12-19(18)32)20(33)30-11-14-7-15(22(24,25)26)9-16(8-14)23(27,28)29/h7-9,13,17-19,31-32H,3-6,10-12H2,1-2H3,(H,30,33)/t17-,18?,19?,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 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]-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).