3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde

C24H37F3N4O — CID 87714868

IUPAC3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCC(C)[C@]1(C2CN(C=O)CCN2c2cc(C(F)(F)F)ccn2)CC[C@@H](NCC(C)(C)C)C1
InChIInChI=1S/C24H37F3N4O/c1-17(2)23(8-6-19(13-23)29-15-22(3,4)5)20-14-30(16-32)10-11-31(20)21-12-18(7-9-28-21)24(25,26)27/h7,9,12,16-17,19-20,29H,6,8,10-11,13-15H2,1-5H3/t19-,20?,23+/m1/s1
InChIKeyIBFOGVJXQRHMCO-HUJVSABWSA-N
MW454.58 g/mol
LogP4.58
Rot. Bonds6

About 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde

3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 87714868) has the molecular formula C24H37F3N4O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde
PubChem CID87714868
Molecular FormulaC24H37F3N4O
Molecular Weight454.58 g/mol
Exact Mass454.29
IUPAC Name3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCC(C)[C@]1(C2CN(C=O)CCN2c2cc(C(F)(F)F)ccn2)CC[C@@H](NCC(C)(C)C)C1
InChIInChI=1S/C24H37F3N4O/c1-17(2)23(8-6-19(13-23)29-15-22(3,4)5)20-14-30(16-32)10-11-31(20)21-12-18(7-9-28-21)24(25,26)27/h7,9,12,16-17,19-20,29H,6,8,10-11,13-15H2,1-5H3/t19-,20?,23+/m1/s1
InChIKeyIBFOGVJXQRHMCO-HUJVSABWSA-N
XLogP4.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde (CID 87714868) is 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde is CC(C)[C@]1(C2CN(C=O)CCN2c2cc(C(F)(F)F)ccn2)CC[C@@H](NCC(C)(C)C)C1.
What is the InChIKey of 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is IBFOGVJXQRHMCO-HUJVSABWSA-N. The full InChI is InChI=1S/C24H37F3N4O/c1-17(2)23(8-6-19(13-23)29-15-22(3,4)5)20-14-30(16-32)10-11-31(20)21-12-18(7-9-28-21)24(25,26)27/h7,9,12,16-17,19-20,29H,6,8,10-11,13-15H2,1-5H3/t19-,20?,23+/m1/s1.
What are the key properties of 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde?
3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 454.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 87714868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).