1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate

C22H27ClF3N3O3 — CID 122549670

IUPAC1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESC#CCO[C@H]1CCN(c2cc(Cl)ccc2CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)C1
InChIInChI=1S/C22H27ClF3N3O3/c1-3-12-31-19-6-7-29(15-19)20-13-18(23)5-4-17(20)14-27-8-10-28(11-9-27)21(30)32-16(2)22(24,25)26/h1,4-5,13,16,19H,6-12,14-15H2,2H3/t16?,19-/m0/s1
InChIKeyDPOVYBMJJFHMGN-CVMIBEPCSA-N
MW473.92 g/mol
LogP3.77
Rot. Bonds6

About 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122549670) has the molecular formula C22H27ClF3N3O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID122549670
Molecular FormulaC22H27ClF3N3O3
Molecular Weight473.92 g/mol
Exact Mass473.17
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESC#CCO[C@H]1CCN(c2cc(Cl)ccc2CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)C1
InChIInChI=1S/C22H27ClF3N3O3/c1-3-12-31-19-6-7-29(15-19)20-13-18(23)5-4-17(20)14-27-8-10-28(11-9-27)21(30)32-16(2)22(24,25)26/h1,4-5,13,16,19H,6-12,14-15H2,2H3/t16?,19-/m0/s1
InChIKeyDPOVYBMJJFHMGN-CVMIBEPCSA-N
XLogP3.77
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 130455532
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-2-carboxylic acid;1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 161069253
2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid
CID 162242868
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 166650548
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 130455557
carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
CID 160735510
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
CID 134509420
tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 145157492
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 122549668

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate (CID 122549670) is 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate is C#CCO[C@H]1CCN(c2cc(Cl)ccc2CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)C1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DPOVYBMJJFHMGN-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H27ClF3N3O3/c1-3-12-31-19-6-7-29(15-19)20-13-18(23)5-4-17(20)14-27-8-10-28(11-9-27)21(30)32-16(2)22(24,25)26/h1,4-5,13,16,19H,6-12,14-15H2,2H3/t16?,19-/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 473.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122549670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).