[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C26H39F3N4O2 — CID 11598474

IUPAC[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)cc(N2CCN(C(=O)[C@@]3(C(C)C)CC[C@@H](NC4CCOCC4C)C3)CC2)n1
InChIInChI=1S/C26H39F3N4O2/c1-17(2)25(7-5-21(15-25)31-22-6-12-35-16-18(22)3)24(34)33-10-8-32(9-11-33)23-14-20(26(27,28)29)13-19(4)30-23/h13-14,17-18,21-22,31H,5-12,15-16H2,1-4H3/t18?,21-,22?,25+/m1/s1
InChIKeyLHFUYPRJBCCUAL-XPJFJSMYSA-N
MW496.62 g/mol
LogP4.27
Rot. Bonds5

About [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 11598474) has the molecular formula C26H39F3N4O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID11598474
Molecular FormulaC26H39F3N4O2
Molecular Weight496.62 g/mol
Exact Mass496.30
IUPAC Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)cc(N2CCN(C(=O)[C@@]3(C(C)C)CC[C@@H](NC4CCOCC4C)C3)CC2)n1
InChIInChI=1S/C26H39F3N4O2/c1-17(2)25(7-5-21(15-25)31-22-6-12-35-16-18(22)3)24(34)33-10-8-32(9-11-33)23-14-20(26(27,28)29)13-19(4)30-23/h13-14,17-18,21-22,31H,5-12,15-16H2,1-4H3/t18?,21-,22?,25+/m1/s1
InChIKeyLHFUYPRJBCCUAL-XPJFJSMYSA-N
XLogP4.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 73068008
[(3R)-3-[[(3S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 91369014
2-[(1S)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 154436068
[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 68595784
2-[(1S)-3-[[(3R,4S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 58916481
[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 74072655
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone
CID 11720217
[(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-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 53326701
[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 91142057
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone
CID 54585107
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 53322810

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 11598474) is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1cc(C(F)(F)F)cc(N2CCN(C(=O)[C@@]3(C(C)C)CC[C@@H](NC4CCOCC4C)C3)CC2)n1.
What is the InChIKey of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LHFUYPRJBCCUAL-XPJFJSMYSA-N. The full InChI is InChI=1S/C26H39F3N4O2/c1-17(2)25(7-5-21(15-25)31-22-6-12-35-16-18(22)3)24(34)33-10-8-32(9-11-33)23-14-20(26(27,28)29)13-19(4)30-23/h13-14,17-18,21-22,31H,5-12,15-16H2,1-4H3/t18?,21-,22?,25+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 496.62 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11598474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).