[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate

C24H35F3N4O4 — CID 90820231

IUPAC[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
SMILESCOCC[C@@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](OC(=O)NC(C)(C)C)C1
InChIInChI=1S/C24H35F3N4O4/c1-22(2,3)29-21(33)35-18-5-7-23(16-18,8-14-34-4)20(32)31-12-10-30(11-13-31)19-15-17(6-9-28-19)24(25,26)27/h6,9,15,18H,5,7-8,10-14,16H2,1-4H3,(H,29,33)/t18-,23+/m1/s1
InChIKeySGLHCPXRSSRQQK-JPYJTQIMSA-N
MW500.56 g/mol
LogP3.85
Rot. Bonds6

About [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate

[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 90820231) has the molecular formula C24H35F3N4O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
PubChem CID90820231
Molecular FormulaC24H35F3N4O4
Molecular Weight500.56 g/mol
Exact Mass500.26
IUPAC Name[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
SMILESCOCC[C@@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](OC(=O)NC(C)(C)C)C1
InChIInChI=1S/C24H35F3N4O4/c1-22(2,3)29-21(33)35-18-5-7-23(16-18,8-14-34-4)20(32)31-12-10-30(11-13-31)19-15-17(6-9-28-19)24(25,26)27/h6,9,15,18H,5,7-8,10-14,16H2,1-4H3,(H,29,33)/t18-,23+/m1/s1
InChIKeySGLHCPXRSSRQQK-JPYJTQIMSA-N
XLogP3.85
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
[(1S,3R)-1-(2-methoxyethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69010774
[(3S)-3-(ethoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
CID 68596741
[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
CID 90865479
tert-butyl N-[3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 72573887
1-(2-methoxyethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133369766
[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 23630231
[(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-amino-1-[(3R)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 68596877
[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
CID 174432844

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate (CID 90820231) is [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate is COCC[C@@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](OC(=O)NC(C)(C)C)C1.
What is the InChIKey of [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is SGLHCPXRSSRQQK-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H35F3N4O4/c1-22(2,3)29-21(33)35-18-5-7-23(16-18,8-14-34-4)20(32)31-12-10-30(11-13-31)19-15-17(6-9-28-19)24(25,26)27/h6,9,15,18H,5,7-8,10-14,16H2,1-4H3,(H,29,33)/t18-,23+/m1/s1.
What are the key properties of [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?
[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 500.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 90820231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).