N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C22H21ClF3N3O3 — CID 154833189

IUPACN-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CC1)C1CCCN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H21ClF3N3O3/c23-15-8-14(22(24,25)26)10-27-19(15)29-7-1-2-16(29)20(30)28-11-21(5-6-21)13-3-4-17-18(9-13)32-12-31-17/h3-4,8-10,16H,1-2,5-7,11-12H2,(H,28,30)
InChIKeyGGBMSVUFRHOKTP-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.30
Rot. Bonds5

About N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 154833189) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID154833189
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CC1)C1CCCN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H21ClF3N3O3/c23-15-8-14(22(24,25)26)10-27-19(15)29-7-1-2-16(29)20(30)28-11-21(5-6-21)13-3-4-17-18(9-13)32-12-31-17/h3-4,8-10,16H,1-2,5-7,11-12H2,(H,28,30)
InChIKeyGGBMSVUFRHOKTP-UHFFFAOYSA-N
XLogP4.30
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032254
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110208974
N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide
CID 110208536
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214507
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46458820
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 166191312
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 61370313
(2S)-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55936017
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4965222
N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62592867
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 47983986
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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 154833189) is N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CC1)C1CCCN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is GGBMSVUFRHOKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c23-15-8-14(22(24,25)26)10-27-19(15)29-7-1-2-16(29)20(30)28-11-21(5-6-21)13-3-4-17-18(9-13)32-12-31-17/h3-4,8-10,16H,1-2,5-7,11-12H2,(H,28,30).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154833189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).