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

C25H34F6N2O2 — CID 44573699

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC1COCC(C)C1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C25H34F6N2O2/c1-14(2)23(6-5-20(10-23)33-21-15(3)12-35-13-16(21)4)22(34)32-11-17-7-18(24(26,27)28)9-19(8-17)25(29,30)31/h7-9,14-16,20-21,33H,5-6,10-13H2,1-4H3,(H,32,34)/t15?,16?,20-,21?,23+/m1/s1
InChIKeySWBZFFOHVHXOKJ-HHKFEHLDSA-N
MW508.55 g/mol
LogP5.80
Rot. Bonds6

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573699) has the molecular formula C25H34F6N2O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573699
Molecular FormulaC25H34F6N2O2
Molecular Weight508.55 g/mol
Exact Mass508.25
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC1COCC(C)C1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C25H34F6N2O2/c1-14(2)23(6-5-20(10-23)33-21-15(3)12-35-13-16(21)4)22(34)32-11-17-7-18(24(26,27)28)9-19(8-17)25(29,30)31/h7-9,14-16,20-21,33H,5-6,10-13H2,1-4H3,(H,32,34)/t15?,16?,20-,21?,23+/m1/s1
InChIKeySWBZFFOHVHXOKJ-HHKFEHLDSA-N
XLogP5.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-N-(3,5-bis(trifluoro methyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44593562
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-(trifluoromethyl)tetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573649
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3-ethyl tetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44593563
(1S,3R)-N-(3,5-bis(trifluoromethyl)benz yl)-3-(3-fluorotetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44593564
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3-cyclopropyltetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 10052388
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(2-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 10323468
(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 11397616
(4-(3,5-bis(trifluoromethyl)phenyl)piperazin-1-yl)((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)methanone
CID 11577400
((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 11634118
((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 11641253
N-(3,5-bis(trifluoromethyl)benzyl)-3-(4-phenylpiperidin-1-yl)cyclopentanecarboxamide
CID 44423281
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3-hydroxytetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44573609

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573699) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-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-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is CC1COCC(C)C1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is SWBZFFOHVHXOKJ-HHKFEHLDSA-N. The full InChI is InChI=1S/C25H34F6N2O2/c1-14(2)23(6-5-20(10-23)33-21-15(3)12-35-13-16(21)4)22(34)32-11-17-7-18(24(26,27)28)9-19(8-17)25(29,30)31/h7-9,14-16,20-21,33H,5-6,10-13H2,1-4H3,(H,32,34)/t15?,16?,20-,21?,23+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.80, 6 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-[(3,5-dimethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).