[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C26H37F3N4O3 — CID 91142057

IUPAC[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCC[C@H]1N[C@@H]1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)([C@@H]2CCOC2)C1
InChIInChI=1S/C26H37F3N4O3/c1-18-16-35-13-5-22(18)31-21-2-6-25(15-21,20-4-12-36-17-20)24(34)33-10-8-32(9-11-33)23-14-19(3-7-30-23)26(27,28)29/h3,7,14,18,20-22,31H,2,4-6,8-13,15-17H2,1H3/t18?,20-,21-,22-,25?/m1/s1
InChIKeyKDKQOLOOYNPDCT-GCTAVMGPSA-N
MW510.60 g/mol
LogP3.34
Rot. Bonds5

About [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 91142057) has the molecular formula C26H37F3N4O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID91142057
Molecular FormulaC26H37F3N4O3
Molecular Weight510.60 g/mol
Exact Mass510.28
IUPAC Name[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCC[C@H]1N[C@@H]1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)([C@@H]2CCOC2)C1
InChIInChI=1S/C26H37F3N4O3/c1-18-16-35-13-5-22(18)31-21-2-6-25(15-21,20-4-12-36-17-20)24(34)33-10-8-32(9-11-33)23-14-19(3-7-30-23)26(27,28)29/h3,7,14,18,20-22,31H,2,4-6,8-13,15-17H2,1H3/t18?,20-,21-,22-,25?/m1/s1
InChIKeyKDKQOLOOYNPDCT-GCTAVMGPSA-N
XLogP3.34
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(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) is [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC1COCC[C@H]1N[C@@H]1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)([C@@H]2CCOC2)C1.
What is the InChIKey of [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is KDKQOLOOYNPDCT-GCTAVMGPSA-N. The full InChI is InChI=1S/C26H37F3N4O3/c1-18-16-35-13-5-22(18)31-21-2-6-25(15-21,20-4-12-36-17-20)24(34)33-10-8-32(9-11-33)23-14-19(3-7-30-23)26(27,28)29/h3,7,14,18,20-22,31H,2,4-6,8-13,15-17H2,1H3/t18?,20-,21-,22-,25?/m1/s1.
What are the key properties of [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 510.60 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 91142057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).