N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide

C19H27F3N2O2 — CID 166298087

IUPACN-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)CCC1C(=O)N[C@@H]1CN(C(=O)C2(C3CC3)CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H27F3N2O2/c1-17(2)6-5-12(17)15(25)23-14-10-24(9-13(14)19(20,21)22)16(26)18(7-8-18)11-3-4-11/h11-14H,3-10H2,1-2H3,(H,23,25)/t12?,13-,14-/m1/s1
InChIKeyTYELAKJZKUCUIB-ILMHWDKJSA-N
MW372.43 g/mol
LogP3.12
Rot. Bonds4

About N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide

N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide (PubChem CID 166298087) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide
PubChem CID166298087
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC NameN-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)CCC1C(=O)N[C@@H]1CN(C(=O)C2(C3CC3)CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H27F3N2O2/c1-17(2)6-5-12(17)15(25)23-14-10-24(9-13(14)19(20,21)22)16(26)18(7-8-18)11-3-4-11/h11-14H,3-10H2,1-2H3,(H,23,25)/t12?,13-,14-/m1/s1
InChIKeyTYELAKJZKUCUIB-ILMHWDKJSA-N
XLogP3.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide (CID 166298087) is N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide is CC1(C)CCC1C(=O)N[C@@H]1CN(C(=O)C2(C3CC3)CC2)C[C@H]1C(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide?
The InChIKey is TYELAKJZKUCUIB-ILMHWDKJSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-17(2)6-5-12(17)15(25)23-14-10-24(9-13(14)19(20,21)22)16(26)18(7-8-18)11-3-4-11/h11-14H,3-10H2,1-2H3,(H,23,25)/t12?,13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide?
N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-cyclopropylcyclopropanecarbonyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-2,2-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 166298087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).