(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C22H21Cl2F3N4O2 — CID 24753456

IUPAC(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESN[C@@H](CC(=O)N1C[C@H]2C[C@H]1CN2C(=O)Nc1cccc(Cl)c1Cl)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21Cl2F3N4O2/c23-15-2-1-3-19(21(15)24)29-22(33)31-10-13-7-14(31)9-30(13)20(32)6-12(28)4-11-5-17(26)18(27)8-16(11)25/h1-3,5,8,12-14H,4,6-7,9-10,28H2,(H,29,33)/t12-,13+,14-/m1/s1
InChIKeyBPNIWXHARHNHSL-HZSPNIEDSA-N
MW501.34 g/mol
LogP4.19
Rot. Bonds5

About (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 24753456) has the molecular formula C22H21Cl2F3N4O2 and a molecular weight of 501.34 g/mol. Its IUPAC name is (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID24753456
Molecular FormulaC22H21Cl2F3N4O2
Molecular Weight501.34 g/mol
Exact Mass500.10
IUPAC Name(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESN[C@@H](CC(=O)N1C[C@H]2C[C@H]1CN2C(=O)Nc1cccc(Cl)c1Cl)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21Cl2F3N4O2/c23-15-2-1-3-19(21(15)24)29-22(33)31-10-13-7-14(31)9-30(13)20(32)6-12(28)4-11-5-17(26)18(27)8-16(11)25/h1-3,5,8,12-14H,4,6-7,9-10,28H2,(H,29,33)/t12-,13+,14-/m1/s1
InChIKeyBPNIWXHARHNHSL-HZSPNIEDSA-N
XLogP4.19
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide
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CID 24754171
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 144686082
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
(3R)-1-[(3aS,6aS)-5-(3-acetylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 54672781
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
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CID 143837046
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 10004149
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
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2-[1-[(2,3-dichlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 24753456) is (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is N[C@@H](CC(=O)N1C[C@H]2C[C@H]1CN2C(=O)Nc1cccc(Cl)c1Cl)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BPNIWXHARHNHSL-HZSPNIEDSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O2/c23-15-2-1-3-19(21(15)24)29-22(33)31-10-13-7-14(31)9-30(13)20(32)6-12(28)4-11-5-17(26)18(27)8-16(11)25/h1-3,5,8,12-14H,4,6-7,9-10,28H2,(H,29,33)/t12-,13+,14-/m1/s1.
What are the key properties of (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 501.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 24753456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).