[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone

C29H33ClF2N4O3 — CID 98076579

IUPAC[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H33ClF2N4O3/c1-17(29-14-18-8-19(15-29)10-20(9-18)16-29)33-26-11-21(2-3-27(26)36(38)39)34-4-6-35(7-5-34)28(37)22-12-24(31)25(32)13-23(22)30/h2-3,11-13,17-20,33H,4-10,14-16H2,1H3/t17-,18?,19?,20?,29?/m1/s1
InChIKeyXOSIEZHSPZAVAY-KVXAFKILSA-N
MW559.06 g/mol
LogP6.51
Rot. Bonds6

About [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone

[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone (PubChem CID 98076579) has the molecular formula C29H33ClF2N4O3 and a molecular weight of 559.06 g/mol. Its IUPAC name is [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
PubChem CID98076579
Molecular FormulaC29H33ClF2N4O3
Molecular Weight559.06 g/mol
Exact Mass558.22
IUPAC Name[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H33ClF2N4O3/c1-17(29-14-18-8-19(15-29)10-20(9-18)16-29)33-26-11-21(2-3-27(26)36(38)39)34-4-6-35(7-5-34)28(37)22-12-24(31)25(32)13-23(22)30/h2-3,11-13,17-20,33H,4-10,14-16H2,1H3/t17-,18?,19?,20?,29?/m1/s1
InChIKeyXOSIEZHSPZAVAY-KVXAFKILSA-N
XLogP6.51
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 3833211
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 3261712
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 3737936
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063
N-[1-(1-adamantyl)ethyl]-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4201638
[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2943682
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The IUPAC name of [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone (CID 98076579) is [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone.
What is the SMILES notation for [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The canonical SMILES for [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone is C[C@@H](Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The InChIKey is XOSIEZHSPZAVAY-KVXAFKILSA-N. The full InChI is InChI=1S/C29H33ClF2N4O3/c1-17(29-14-18-8-19(15-29)10-20(9-18)16-29)33-26-11-21(2-3-27(26)36(38)39)34-4-6-35(7-5-34)28(37)22-12-24(31)25(32)13-23(22)30/h2-3,11-13,17-20,33H,4-10,14-16H2,1H3/t17-,18?,19?,20?,29?/m1/s1.
What are the key properties of [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone has a molecular weight of 559.06 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone is sourced from PubChem (CID 98076579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).