[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C28H37F3N4O3 — CID 23630231

IUPAC[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)c(OC)c1
InChIInChI=1S/C28H37F3N4O3/c1-19(2)27(9-7-22(17-27)33-18-20-5-6-23(37-3)16-24(20)38-4)26(36)35-13-11-34(12-14-35)25-15-21(8-10-32-25)28(29,30)31/h5-6,8,10,15-16,19,22,33H,7,9,11-14,17-18H2,1-4H3/t22-,27+/m1/s1
InChIKeyDOFFUFVLQLGZSG-AMGIVPHBSA-N
MW534.62 g/mol
LogP4.75
Rot. Bonds8

About [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 23630231) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID23630231
Molecular FormulaC28H37F3N4O3
Molecular Weight534.62 g/mol
Exact Mass534.28
IUPAC Name[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)c(OC)c1
InChIInChI=1S/C28H37F3N4O3/c1-19(2)27(9-7-22(17-27)33-18-20-5-6-23(37-3)16-24(20)38-4)26(36)35-13-11-34(12-14-35)25-15-21(8-10-32-25)28(29,30)31/h5-6,8,10,15-16,19,22,33H,7,9,11-14,17-18H2,1-4H3/t22-,27+/m1/s1
InChIKeyDOFFUFVLQLGZSG-AMGIVPHBSA-N
XLogP4.75
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 72573887
[(1S,3R)-3-[(2-methyloxolan-3-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 23630259
[(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 143492732
[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 74072655
[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 73068008
1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one
CID 23630244
[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
CID 68596873
[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
CID 68596741
N-[(2,4-dimethoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 119107078
[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
CID 90820231
[(1S,3R)-1-(2-methoxyethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69010774
2-oxo-N-propan-2-yl-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 133358979

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 23630231) is [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)c(OC)c1.
What is the InChIKey of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is DOFFUFVLQLGZSG-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-19(2)27(9-7-22(17-27)33-18-20-5-6-23(37-3)16-24(20)38-4)26(36)35-13-11-34(12-14-35)25-15-21(8-10-32-25)28(29,30)31/h5-6,8,10,15-16,19,22,33H,7,9,11-14,17-18H2,1-4H3/t22-,27+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 534.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 23630231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).