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

C25H37F3N4O2 — CID 68595784

IUPAC[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)(C(C)C)C1
InChIInChI=1S/C25H37F3N4O2/c1-17(2)24(8-6-19(15-24)30-21-7-14-34-16-18(21)3)23(33)32-12-10-31(11-13-32)22-20(25(26,27)28)5-4-9-29-22/h4-5,9,17-19,21,30H,6-8,10-16H2,1-3H3/t18?,19-,21?,24+/m1/s1
InChIKeyDQYSVIJVYSMIKL-AJEXQWDKSA-N
MW482.59 g/mol
LogP3.96
Rot. Bonds5

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

[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 68595784) has the molecular formula C25H37F3N4O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID68595784
Molecular FormulaC25H37F3N4O2
Molecular Weight482.59 g/mol
Exact Mass482.29
IUPAC Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)(C(C)C)C1
InChIInChI=1S/C25H37F3N4O2/c1-17(2)24(8-6-19(15-24)30-21-7-14-34-16-18(21)3)23(33)32-12-10-31(11-13-32)22-20(25(26,27)28)5-4-9-29-22/h4-5,9,17-19,21,30H,6-8,10-16H2,1-3H3/t18?,19-,21?,24+/m1/s1
InChIKeyDQYSVIJVYSMIKL-AJEXQWDKSA-N
XLogP3.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 68595784) is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(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-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is DQYSVIJVYSMIKL-AJEXQWDKSA-N. The full InChI is InChI=1S/C25H37F3N4O2/c1-17(2)24(8-6-19(15-24)30-21-7-14-34-16-18(21)3)23(33)32-12-10-31(11-13-32)22-20(25(26,27)28)5-4-9-29-22/h4-5,9,17-19,21,30H,6-8,10-16H2,1-3H3/t18?,19-,21?,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 3.96, 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-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68595784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).