N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide

C30H33ClF2N2O3 — CID 123682110

IUPACN-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)CCc1ccc2ccccc2c1
InChIInChI=1S/C30H33ClF2N2O3/c31-25-18-23(9-12-27(25)38-24-10-11-24)28(36)26(19-35-15-3-4-16-35)34-29(37)30(32,33)14-13-20-7-8-21-5-1-2-6-22(21)17-20/h1-2,5-9,12,17-18,24,26,28,36H,3-4,10-11,13-16,19H2,(H,34,37)
InChIKeyIYSSXBVTWXLDMA-UHFFFAOYSA-N
MW543.05 g/mol
LogP5.92
Rot. Bonds11

About N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide (PubChem CID 123682110) has the molecular formula C30H33ClF2N2O3 and a molecular weight of 543.05 g/mol. Its IUPAC name is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
PubChem CID123682110
Molecular FormulaC30H33ClF2N2O3
Molecular Weight543.05 g/mol
Exact Mass542.21
IUPAC NameN-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)CCc1ccc2ccccc2c1
InChIInChI=1S/C30H33ClF2N2O3/c31-25-18-23(9-12-27(25)38-24-10-11-24)28(36)26(19-35-15-3-4-16-35)34-29(37)30(32,33)14-13-20-7-8-21-5-1-2-6-22(21)17-20/h1-2,5-9,12,17-18,24,26,28,36H,3-4,10-11,13-16,19H2,(H,34,37)
InChIKeyIYSSXBVTWXLDMA-UHFFFAOYSA-N
XLogP5.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane
CID 159066949
(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide
CID 157435446
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 118058077
2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
CID 123191615
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide
CID 123737594
N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741578
(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid
CID 161489487
1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 122555669
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 122555710
(3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058267

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
The IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide (CID 123682110) is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide.
What is the SMILES notation for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
The canonical SMILES for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)CCc1ccc2ccccc2c1.
What is the InChIKey of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
The InChIKey is IYSSXBVTWXLDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N2O3/c31-25-18-23(9-12-27(25)38-24-10-11-24)28(36)26(19-35-15-3-4-16-35)34-29(37)30(32,33)14-13-20-7-8-21-5-1-2-6-22(21)17-20/h1-2,5-9,12,17-18,24,26,28,36H,3-4,10-11,13-16,19H2,(H,34,37).
What are the key properties of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide has a molecular weight of 543.05 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide is sourced from PubChem (CID 123682110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).