N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide

C19H25F6N3O — CID 143094187

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCNC1CNC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C19H25F6N3O/c1-4-26-15-8-17(11(2)3,28-10-15)16(29)27-9-12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11,15,26,28H,4,8-10H2,1-3H3,(H,27,29)
InChIKeyDYXJQIOTLQRNTH-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.71
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143094187) has the molecular formula C19H25F6N3O and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID143094187
Molecular FormulaC19H25F6N3O
Molecular Weight425.42 g/mol
Exact Mass425.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCNC1CNC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C19H25F6N3O/c1-4-26-15-8-17(11(2)3,28-10-15)16(29)27-9-12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11,15,26,28H,4,8-10H2,1-3H3,(H,27,29)
InChIKeyDYXJQIOTLQRNTH-UHFFFAOYSA-N
XLogP3.71
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide (CID 143094187) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide is CCNC1CNC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is DYXJQIOTLQRNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F6N3O/c1-4-26-15-8-17(11(2)3,28-10-15)16(29)27-9-12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11,15,26,28H,4,8-10H2,1-3H3,(H,27,29).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143094187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).