[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid

C20H27F3N4O4 — CID 68596741

IUPAC[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
SMILESCCOC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC(=O)O)C1
InChIInChI=1S/C20H27F3N4O4/c1-2-31-13-19(5-3-15(12-19)25-18(29)30)17(28)27-9-7-26(8-10-27)16-11-14(4-6-24-16)20(21,22)23/h4,6,11,15,25H,2-3,5,7-10,12-13H2,1H3,(H,29,30)/t15?,19-/m0/s1
InChIKeyMKXHKKJLDXQOGD-FUBQLUNQSA-N
MW444.45 g/mol
LogP2.59
Rot. Bonds6

About [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid

[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid (PubChem CID 68596741) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
PubChem CID68596741
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
SMILESCCOC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC(=O)O)C1
InChIInChI=1S/C20H27F3N4O4/c1-2-31-13-19(5-3-15(12-19)25-18(29)30)17(28)27-9-7-26(8-10-27)16-11-14(4-6-24-16)20(21,22)23/h4,6,11,15,25H,2-3,5,7-10,12-13H2,1H3,(H,29,30)/t15?,19-/m0/s1
InChIKeyMKXHKKJLDXQOGD-FUBQLUNQSA-N
XLogP2.59
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
CID 68596873
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
tert-butyl N-[3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 72573887
[(1S,3R)-1-(2-methoxyethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69010774
[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
CID 90820231
[(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 69004114
[(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
[(1S,3R)-3-[(2-methyloxolan-3-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 23630259
[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 23630231
[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 73068008
[(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 23630229

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The IUPAC name of [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid (CID 68596741) is [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid.
What is the SMILES notation for [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The canonical SMILES for [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid is CCOC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC(=O)O)C1.
What is the InChIKey of [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
The InChIKey is MKXHKKJLDXQOGD-FUBQLUNQSA-N. The full InChI is InChI=1S/C20H27F3N4O4/c1-2-31-13-19(5-3-15(12-19)25-18(29)30)17(28)27-9-7-26(8-10-27)16-11-14(4-6-24-16)20(21,22)23/h4,6,11,15,25H,2-3,5,7-10,12-13H2,1H3,(H,29,30)/t15?,19-/m0/s1.
What are the key properties of [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid?
[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid has a molecular weight of 444.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 68596741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).