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

C24H34F3N5O2 — CID 129171732

IUPAC[(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](/N=C2\CCOC[C@H]2C)C1
InChIInChI=1S/C24H34F3N5O2/c1-16(2)23(6-4-18(13-23)30-19-5-11-34-14-17(19)3)22(33)32-9-7-31(8-10-32)21-12-20(24(25,26)27)28-15-29-21/h12,15-18H,4-11,13-14H2,1-3H3/b30-19+/t17-,18-,23+/m1/s1
InChIKeyPXWDNRWRWCLYMZ-CVTOERSQSA-N
MW481.56 g/mol
LogP3.84
Rot. Bonds4

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

[(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 129171732) has the molecular formula C24H34F3N5O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID129171732
Molecular FormulaC24H34F3N5O2
Molecular Weight481.56 g/mol
Exact Mass481.27
IUPAC Name[(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](/N=C2\CCOC[C@H]2C)C1
InChIInChI=1S/C24H34F3N5O2/c1-16(2)23(6-4-18(13-23)30-19-5-11-34-14-17(19)3)22(33)32-9-7-31(8-10-32)21-12-20(24(25,26)27)28-15-29-21/h12,15-18H,4-11,13-14H2,1-3H3/b30-19+/t17-,18-,23+/m1/s1
InChIKeyPXWDNRWRWCLYMZ-CVTOERSQSA-N
XLogP3.84
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 129171732) is [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](/N=C2\CCOC[C@H]2C)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is PXWDNRWRWCLYMZ-CVTOERSQSA-N. The full InChI is InChI=1S/C24H34F3N5O2/c1-16(2)23(6-4-18(13-23)30-19-5-11-34-14-17(19)3)22(33)32-9-7-31(8-10-32)21-12-20(24(25,26)27)28-15-29-21/h12,15-18H,4-11,13-14H2,1-3H3/b30-19+/t17-,18-,23+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
[(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 481.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S)-3-methyloxan-4-ylidene]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 129171732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).